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

C20H19FN4OS — CID 1457435

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c21-16-8-10-17(11-9-16)22-18(26)13-27-20-24-23-19(15-6-7-15)25(20)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,22,26)
InChIKeyNJPFDZXPJFXTLX-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.07
Rot. Bonds7

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 1457435) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID1457435
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c21-16-8-10-17(11-9-16)22-18(26)13-27-20-24-23-19(15-6-7-15)25(20)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,22,26)
InChIKeyNJPFDZXPJFXTLX-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40622833
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7989156
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 7628403
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7989157
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 41183068
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
CID 166189249
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 35985801

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 1457435) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is NJPFDZXPJFXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-16-8-10-17(11-9-16)22-18(26)13-27-20-24-23-19(15-6-7-15)25(20)12-14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12-13H2,(H,22,26).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).