3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C16H21FN4OS — CID 26335912

IUPAC3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(C)CSc1nnc(CCNC(=O)c2cccc(F)c2)n1C
InChIInChI=1S/C16H21FN4OS/c1-11(2)10-23-16-20-19-14(21(16)3)7-8-18-15(22)12-5-4-6-13(17)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)
InChIKeyNKDIEGFIDXFNNC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.67
Rot. Bonds7

About 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 26335912) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID26335912
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(C)CSc1nnc(CCNC(=O)c2cccc(F)c2)n1C
InChIInChI=1S/C16H21FN4OS/c1-11(2)10-23-16-20-19-14(21(16)3)7-8-18-15(22)12-5-4-6-13(17)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)
InChIKeyNKDIEGFIDXFNNC-UHFFFAOYSA-N
XLogP2.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 42429218
N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26277682
3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26403563
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26363042
4-chloro-N-[2-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2214095
4-(4-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26348541
4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019975
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019
3-fluoro-N-[2-[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]ethyl]benzamide
CID 46270387
2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4543402
N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 41020078
N-[2-[5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 17019683

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 26335912) is 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)CSc1nnc(CCNC(=O)c2cccc(F)c2)n1C.
What is the InChIKey of 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is NKDIEGFIDXFNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-11(2)10-23-16-20-19-14(21(16)3)7-8-18-15(22)12-5-4-6-13(17)9-12/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22).
What are the key properties of 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide?
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 336.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 26335912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).