2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide

C13H15FN4OS — CID 16649463

IUPAC2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1cnnn1-c1ccccc1F
InChIInChI=1S/C13H15FN4OS/c1-9(2)16-12(19)8-20-13-7-15-17-18(13)11-6-4-3-5-10(11)14/h3-7,9H,8H2,1-2H3,(H,16,19)
InChIKeySZYTYBIMWNEQSV-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.02
Rot. Bonds5

About 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide

2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide (PubChem CID 16649463) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide
PubChem CID16649463
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1cnnn1-c1ccccc1F
InChIInChI=1S/C13H15FN4OS/c1-9(2)16-12(19)8-20-13-7-15-17-18(13)11-6-4-3-5-10(11)14/h3-7,9H,8H2,1-2H3,(H,16,19)
InChIKeySZYTYBIMWNEQSV-UHFFFAOYSA-N
XLogP2.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-cyclopropylethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670121
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 41259236
2-[3-(2-fluorophenyl)triazol-4-yl]-N-methylethanamine
CID 117167132
5-chloro-1-(2-fluorophenyl)triazole
CID 115021243
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40586121
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 40670109
2-[2,6-difluoro-4-(hydroxymethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 114234861
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 9301491
2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 25495577
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide (CID 16649463) is 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1cnnn1-c1ccccc1F.
What is the InChIKey of 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide?
The InChIKey is SZYTYBIMWNEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-9(2)16-12(19)8-20-13-7-15-17-18(13)11-6-4-3-5-10(11)14/h3-7,9H,8H2,1-2H3,(H,16,19).
What are the key properties of 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide?
2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide has a molecular weight of 294.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)triazol-4-yl]sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16649463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).