N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H17N5O3S — CID 1266456

IUPACN-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1
InChIInChI=1S/C17H17N5O3S/c1-24-12-3-4-14(25-2)13(9-12)19-15(23)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyFYYKOUUCUDPGTP-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.61
Rot. Bonds7

About N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1266456) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1266456
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1
InChIInChI=1S/C17H17N5O3S/c1-24-12-3-4-14(25-2)13(9-12)19-15(23)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyFYYKOUUCUDPGTP-UHFFFAOYSA-N
XLogP2.61
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1266456) is N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FYYKOUUCUDPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-24-12-3-4-14(25-2)13(9-12)19-15(23)10-26-17-20-16(21-22-17)11-5-7-18-8-6-11/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1266456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).