4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate

C57H64BrN9O6S3 — CID 160539210

About 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate

4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate (PubChem CID 160539210) has the molecular formula C57H64BrN9O6S3 and a molecular weight of 1148.31 g/mol. Its IUPAC name is 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate.

Molecular Properties

• Compound Name: 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate
• PubChem CID: 160539210
• Molecular Formula: C57H64BrN9O6S3
• Molecular Weight: 1148.31 g/mol
• Exact Mass: 1146.34
• IUPAC Name: 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate
• SMILES: C.C.CCC(=O)OC.COC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.S=c1[nH]ncn1-c1ccc(C2CC2)c2ccccc12.[H][2H]
• InChI: InChI=1S/C18H16BrN3O2S.C18H17N3O2S.C15H13N3S.C4H8O2.2CH4.H2/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15;1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;1-3-4(5)6-2;;;/h2-5,8-9,11H,6-7,10H2,1H3;2-5,8-9,11-12H,6-7,10H2,1H3;1-4,7-10H,5-6H2,(H,17,19);3H2,1-2H3;2*1H4;1H/i;;;;;;1+1
• InChIKey: QWOCIXNIGXHEDC-KTTJZPQESA-N
• XLogP: 13.94
• TPSA: 173.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.31
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate?

The IUPAC name of 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate (CID 160539210) is 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate.

What is the SMILES notation for 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate?

The canonical SMILES for 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate is C.C.CCC(=O)OC.COC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.S=c1[nH]ncn1-c1ccc(C2CC2)c2ccccc12.[H][2H].

What is the InChIKey of 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate?

The InChIKey is QWOCIXNIGXHEDC-KTTJZPQESA-N. The full InChI is InChI=1S/C18H16BrN3O2S.C18H17N3O2S.C15H13N3S.C4H8O2.2CH4.H2/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15;1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;1-3-4(5)6-2;;;/h2-5,8-9,11H,6-7,10H2,1H3;2-5,8-9,11-12H,6-7,10H2,1H3;1-4,7-10H,5-6H2,(H,17,19);3H2,1-2H3;2*1H4;1H/i;;;;;;1+1.

What are the key properties of 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate?

4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate has a molecular weight of 1148.31 g/mol, XLogP of 13.94, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate;methyl propanoate is sourced from PubChem (CID 160539210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).