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

C20H18F2N4OS — CID 40622833

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS/c21-16-9-8-15(10-17(16)22)23-18(27)12-28-20-25-24-19(14-6-7-14)26(20)11-13-4-2-1-3-5-13/h1-5,8-10,14H,6-7,11-12H2,(H,23,27)
InChIKeyBKRICARTLPRAGB-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.21
Rot. Bonds7

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

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 40622833) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID40622833
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4OS/c21-16-9-8-15(10-17(16)22)23-18(27)12-28-20-25-24-19(14-6-7-14)26(20)11-13-4-2-1-3-5-13/h1-5,8-10,14H,6-7,11-12H2,(H,23,27)
InChIKeyBKRICARTLPRAGB-UHFFFAOYSA-N
XLogP4.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
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
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 35985801
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 1457445
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-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-8-ylacetamide
CID 17462070

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 40622833) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide is O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is BKRICARTLPRAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c21-16-9-8-15(10-17(16)22)23-18(27)12-28-20-25-24-19(14-6-7-14)26(20)11-13-4-2-1-3-5-13/h1-5,8-10,14H,6-7,11-12H2,(H,23,27).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 400.45 g/mol, XLogP of 4.21, 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 40622833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).