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

C21H19N5O3S — CID 662658

IUPAC2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C21H19N5O3S/c1-28-18-10-3-2-8-16(18)23-19(27)14-30-21-25-24-20(17-9-4-5-11-22-17)26(21)13-15-7-6-12-29-15/h2-12H,13-14H2,1H3,(H,23,27)
InChIKeyMTCHNZSOQPCKSA-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.72
Rot. Bonds8

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

2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 662658) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID662658
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIInChI=1S/C21H19N5O3S/c1-28-18-10-3-2-8-16(18)23-19(27)14-30-21-25-24-20(17-9-4-5-11-22-17)26(21)13-15-7-6-12-29-15/h2-12H,13-14H2,1H3,(H,23,27)
InChIKeyMTCHNZSOQPCKSA-UHFFFAOYSA-N
XLogP3.72
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 662658) is 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is MTCHNZSOQPCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-18-10-3-2-8-16(18)23-19(27)14-30-21-25-24-20(17-9-4-5-11-22-17)26(21)13-15-7-6-12-29-15/h2-12H,13-14H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 662658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).