(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide

C20H22FN5OS — CID 40811077

IUPAC(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
SMILESCC[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)NCc1ccccc1
InChIInChI=1S/C20H22FN5OS/c1-2-17(19(27)23-13-14-8-4-3-5-9-14)28-20-25-24-18(26(20)22)12-15-10-6-7-11-16(15)21/h3-11,17H,2,12-13,22H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyIFRQFHOBJQXTER-KRWDZBQOSA-N
MW399.50 g/mol
LogP2.91
Rot. Bonds8

About (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide (PubChem CID 40811077) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
PubChem CID40811077
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
SMILESCC[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)NCc1ccccc1
InChIInChI=1S/C20H22FN5OS/c1-2-17(19(27)23-13-14-8-4-3-5-9-14)28-20-25-24-18(26(20)22)12-15-10-6-7-11-16(15)21/h3-11,17H,2,12-13,22H2,1H3,(H,23,27)/t17-/m0/s1
InChIKeyIFRQFHOBJQXTER-KRWDZBQOSA-N
XLogP2.91
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide 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

N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112803953
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 3306327
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 40797370
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2674370
(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 41195572
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide (CID 40811077) is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide is CC[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide?
The InChIKey is IFRQFHOBJQXTER-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-2-17(19(27)23-13-14-8-4-3-5-9-14)28-20-25-24-18(26(20)22)12-15-10-6-7-11-16(15)21/h3-11,17H,2,12-13,22H2,1H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide?
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide has a molecular weight of 399.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide is sourced from PubChem (CID 40811077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).