tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

C75H90ClF4N17O15S — CID 158315425

About tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (PubChem CID 158315425) has the molecular formula C75H90ClF4N17O15S and a molecular weight of 1613.16 g/mol. Its IUPAC name is tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• PubChem CID: 158315425
• Molecular Formula: C75H90ClF4N17O15S
• Molecular Weight: 1613.16 g/mol
• Exact Mass: 1611.61
• IUPAC Name: tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)NCC(=O)NN.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)OC(C)(C)C)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1ccccc1C#N.COc1ccccc1C(N)=S.Cl.O=C(O)c1ccccc1OC(F)F
• InChI: InChI=1S/C18H16F2N4O3.C15H20N4O3.C10H12N4O.C8H6F2O3.C8H9NOS.C8H7NO.C7H15N3O3.CH4.ClH/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20;1-15(2,3)22-14(20)16-9-12-17-13(19-18-12)10-7-5-6-8-11(10)21-4;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-8(10)13-6-4-2-1-3-5(6)7(11)12;1-10-7-5-3-2-4-6(7)8(9)11;1-10-8-5-3-2-4-7(8)6-9;1-7(2,3)13-6(12)9-4-5(11)10-8;;/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24);5-8H,9H2,1-4H3,(H,16,20)(H,17,18,19);2-5H,6,11H2,1H3,(H,12,13,14);1-4,8H,(H,11,12);2-5H,1H3,(H2,9,11);2-5H,1H3;4,8H2,1-3H3,(H,9,12)(H,10,11);1H4;1H
• InChIKey: WSXIUNZXSBMTFJ-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 463.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.16
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The IUPAC name of tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (CID 158315425) is tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

What is the SMILES notation for tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The canonical SMILES for tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is C.CC(C)(C)OC(=O)NCC(=O)NN.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)OC(C)(C)C)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1ccccc1C#N.COc1ccccc1C(N)=S.Cl.O=C(O)c1ccccc1OC(F)F.

What is the InChIKey of tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The InChIKey is WSXIUNZXSBMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3.C15H20N4O3.C10H12N4O.C8H6F2O3.C8H9NOS.C8H7NO.C7H15N3O3.CH4.ClH/c1-26-13-8-4-2-6-11(13)16-22-15(23-24-16)10-21-17(25)12-7-3-5-9-14(12)27-18(19)20;1-15(2,3)22-14(20)16-9-12-17-13(19-18-12)10-7-5-6-8-11(10)21-4;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-8(10)13-6-4-2-1-3-5(6)7(11)12;1-10-7-5-3-2-4-6(7)8(9)11;1-10-8-5-3-2-4-7(8)6-9;1-7(2,3)13-6(12)9-4-5(11)10-8;;/h2-9,18H,10H2,1H3,(H,21,25)(H,22,23,24);5-8H,9H2,1-4H3,(H,16,20)(H,17,18,19);2-5H,6,11H2,1H3,(H,12,13,14);1-4,8H,(H,11,12);2-5H,1H3,(H2,9,11);2-5H,1H3;4,8H2,1-3H3,(H,9,12)(H,10,11);1H4;1H.

What are the key properties of tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride has a molecular weight of 1613.16 g/mol, XLogP of 11.90, 22 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate;tert-butyl N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate;2-(difluoromethoxy)benzoic acid;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;methane;2-methoxybenzenecarbothioamide;2-methoxybenzonitrile;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 158315425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).