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

C17H16FN5OS — CID 146315081

IUPAC2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(CNc2ccccc2)n1)Nc1cccc(F)c1
InChIInChI=1S/C17H16FN5OS/c18-12-5-4-8-14(9-12)20-16(24)11-25-17-21-15(22-23-17)10-19-13-6-2-1-3-7-13/h1-9,19H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyMHTJEABNIMAWHP-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.29
Rot. Bonds7

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

2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 146315081) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID146315081
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1n[nH]c(CNc2ccccc2)n1)Nc1cccc(F)c1
InChIInChI=1S/C17H16FN5OS/c18-12-5-4-8-14(9-12)20-16(24)11-25-17-21-15(22-23-17)10-19-13-6-2-1-3-7-13/h1-9,19H,10-11H2,(H,20,24)(H,21,22,23)
InChIKeyMHTJEABNIMAWHP-UHFFFAOYSA-N
XLogP3.29
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 146315081) is 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is O=C(CSc1n[nH]c(CNc2ccccc2)n1)Nc1cccc(F)c1.
What is the InChIKey of 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is MHTJEABNIMAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c18-12-5-4-8-14(9-12)20-16(24)11-25-17-21-15(22-23-17)10-19-13-6-2-1-3-7-13/h1-9,19H,10-11H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 357.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 146315081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).