N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H17N5OS — CID 3536533

IUPACN-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C17H17N5OS/c1-11-5-3-6-12(2)15(11)19-14(23)10-24-17-20-16(21-22-17)13-7-4-8-18-9-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyPHIZXECHLPFQHG-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.21
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3536533) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3536533
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C17H17N5OS/c1-11-5-3-6-12(2)15(11)19-14(23)10-24-17-20-16(21-22-17)13-7-4-8-18-9-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
InChIKeyPHIZXECHLPFQHG-UHFFFAOYSA-N
XLogP3.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166224516
N-(2,6-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 8003988
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 684403
N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812174
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
2-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 19060613
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3536533) is N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cccc(C)c1NC(=O)CSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PHIZXECHLPFQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-5-3-6-12(2)15(11)19-14(23)10-24-17-20-16(21-22-17)13-7-4-8-18-9-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 339.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3536533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).