N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C21H25N5OS — CID 3961897

IUPACN-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H25N5OS/c1-26-12-22-25-21(26)28-11-13-2-4-16(5-3-13)20(27)24-23-19-17-7-14-6-15(9-17)10-18(19)8-14/h2-5,12,14-15,17-18H,6-11H2,1H3,(H,24,27)/b23-19-
InChIKeyZWCIUCZYFRHKFM-NMWGTECJSA-N
MW395.53 g/mol
LogP3.65
Rot. Bonds5

About N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 3961897) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID3961897
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCn1cnnc1SCc1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H25N5OS/c1-26-12-22-25-21(26)28-11-13-2-4-16(5-3-13)20(27)24-23-19-17-7-14-6-15(9-17)10-18(19)8-14/h2-5,12,14-15,17-18H,6-11H2,1H3,(H,24,27)/b23-19-
InChIKeyZWCIUCZYFRHKFM-NMWGTECJSA-N
XLogP3.65
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 3961897) is N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is Cn1cnnc1SCc1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is ZWCIUCZYFRHKFM-NMWGTECJSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-26-12-22-25-21(26)28-11-13-2-4-16(5-3-13)20(27)24-23-19-17-7-14-6-15(9-17)10-18(19)8-14/h2-5,12,14-15,17-18H,6-11H2,1H3,(H,24,27)/b23-19-.
What are the key properties of N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 395.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 3961897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).