1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

C16H17ClN6O2S — CID 91938631

IUPAC1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCCc1nnc(NC(=O)c2nnn(Cc3ccccc3Cl)c2OC)s1
InChIInChI=1S/C16H17ClN6O2S/c1-3-6-12-19-21-16(26-12)18-14(24)13-15(25-2)23(22-20-13)9-10-7-4-5-8-11(10)17/h4-5,7-8H,3,6,9H2,1-2H3,(H,18,21,24)
InChIKeyFXZVORKEJKBJEZ-UHFFFAOYSA-N
MW392.87 g/mol
LogP3.04
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (PubChem CID 91938631) has the molecular formula C16H17ClN6O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
PubChem CID91938631
Molecular FormulaC16H17ClN6O2S
Molecular Weight392.87 g/mol
Exact Mass392.08
IUPAC Name1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCCCc1nnc(NC(=O)c2nnn(Cc3ccccc3Cl)c2OC)s1
InChIInChI=1S/C16H17ClN6O2S/c1-3-6-12-19-21-16(26-12)18-14(24)13-15(25-2)23(22-20-13)9-10-7-4-5-8-11(10)17/h4-5,7-8H,3,6,9H2,1-2H3,(H,18,21,24)
InChIKeyFXZVORKEJKBJEZ-UHFFFAOYSA-N
XLogP3.04
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
CID 91938638
2-(2-chlorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 34107644
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 717037
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
3-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
CID 146128553
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202
5-[(2-chlorophenyl)methyl]-3-cyclopropyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169208886
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
4-hydroxy-1-(2-methoxyphenyl)-6-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 108798517
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (CID 91938631) is 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is CCCc1nnc(NC(=O)c2nnn(Cc3ccccc3Cl)c2OC)s1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The InChIKey is FXZVORKEJKBJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2S/c1-3-6-12-19-21-16(26-12)18-14(24)13-15(25-2)23(22-20-13)9-10-7-4-5-8-11(10)17/h4-5,7-8H,3,6,9H2,1-2H3,(H,18,21,24).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide has a molecular weight of 392.87 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 91938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).