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

C17H17N5O2S — CID 1136179

IUPACN-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1
InChIInChI=1S/C17H17N5O2S/c1-22-16(12-4-3-9-18-10-12)20-21-17(22)25-11-15(23)19-13-5-7-14(24-2)8-6-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyHNHUURGDFYKKBJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.62
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1136179) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1136179
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC NameN-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1
InChIInChI=1S/C17H17N5O2S/c1-22-16(12-4-3-9-18-10-12)20-21-17(22)25-11-15(23)19-13-5-7-14(24-2)8-6-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyHNHUURGDFYKKBJ-UHFFFAOYSA-N
XLogP2.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1136179) is N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HNHUURGDFYKKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-22-16(12-4-3-9-18-10-12)20-21-17(22)25-11-15(23)19-13-5-7-14(24-2)8-6-13/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 355.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1136179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).