2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

C18H18ClN5OS — CID 2999606

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1
InChIInChI=1S/C18H18ClN5OS/c1-12(17(25)21-16-9-8-15(19)10-20-16)26-18-23-22-13(2)24(18)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,25)
InChIKeyUZEZAXHBIDRIDU-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.80
Rot. Bonds6

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 2999606) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID2999606
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESCc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1
InChIInChI=1S/C18H18ClN5OS/c1-12(17(25)21-16-9-8-15(19)10-20-16)26-18-23-22-13(2)24(18)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,25)
InChIKeyUZEZAXHBIDRIDU-UHFFFAOYSA-N
XLogP3.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (CID 2999606) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cn2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is UZEZAXHBIDRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-12(17(25)21-16-9-8-15(19)10-20-16)26-18-23-22-13(2)24(18)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21,25).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 387.90 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 2999606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).