N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C25H24FN5OS — CID 24718333

IUPACN-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FN5OS/c1-3-17(2)28-24(32)20-6-4-18(5-7-20)16-33-25-30-29-23(19-12-14-27-15-13-19)31(25)22-10-8-21(26)9-11-22/h4-15,17H,3,16H2,1-2H3,(H,28,32)
InChIKeySXUCLOVOYVZGJK-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.29
Rot. Bonds8

About N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 24718333) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID24718333
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FN5OS/c1-3-17(2)28-24(32)20-6-4-18(5-7-20)16-33-25-30-29-23(19-12-14-27-15-13-19)31(25)22-10-8-21(26)9-11-22/h4-15,17H,3,16H2,1-2H3,(H,28,32)
InChIKeySXUCLOVOYVZGJK-UHFFFAOYSA-N
XLogP5.29
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718340
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
N-[(2R)-butan-2-yl]-4-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301586
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16514013
4-[4-(4-bromophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418868
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16514010
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2499858
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
CID 83289602
N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301377
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 24718333) is N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is CCC(C)NC(=O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is SXUCLOVOYVZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-3-17(2)28-24(32)20-6-4-18(5-7-20)16-33-25-30-29-23(19-12-14-27-15-13-19)31(25)22-10-8-21(26)9-11-22/h4-15,17H,3,16H2,1-2H3,(H,28,32).
What are the key properties of N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 461.57 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 24718333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).