N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22ClN5O3S — CID 653200

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIInChI=1S/C21H22ClN5O3S/c1-29-18-5-4-15(22)11-17(18)24-19(28)13-31-21-26-25-20(14-6-8-23-9-7-14)27(21)12-16-3-2-10-30-16/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,24,28)
InChIKeyBZUQWFODOSHYQJ-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.91
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653200) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653200
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIInChI=1S/C21H22ClN5O3S/c1-29-18-5-4-15(22)11-17(18)24-19(28)13-31-21-26-25-20(14-6-8-23-9-7-14)27(21)12-16-3-2-10-30-16/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,24,28)
InChIKeyBZUQWFODOSHYQJ-UHFFFAOYSA-N
XLogP3.91
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653200) is N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BZUQWFODOSHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-29-18-5-4-15(22)11-17(18)24-19(28)13-31-21-26-25-20(14-6-8-23-9-7-14)27(21)12-16-3-2-10-30-16/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,24,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).