(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide

C20H25N5OS — CID 126417513

IUPAC(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cccc(-c2n[nH]c(C(C)C)n2)c1)n1cccc1
InChIInChI=1S/C20H25N5OS/c1-14(2)18-22-19(24-23-18)15-7-6-8-16(13-15)21-20(26)17(9-12-27-3)25-10-4-5-11-25/h4-8,10-11,13-14,17H,9,12H2,1-3H3,(H,21,26)(H,22,23,24)/t17-/m1/s1
InChIKeyGPZQSZOMMSLNTK-QGZVFWFLSA-N
MW383.52 g/mol
LogP4.33
Rot. Bonds8

About (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide

(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide (PubChem CID 126417513) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
PubChem CID126417513
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1cccc(-c2n[nH]c(C(C)C)n2)c1)n1cccc1
InChIInChI=1S/C20H25N5OS/c1-14(2)18-22-19(24-23-18)15-7-6-8-16(13-15)21-20(26)17(9-12-27-3)25-10-4-5-11-25/h4-8,10-11,13-14,17H,9,12H2,1-3H3,(H,21,26)(H,22,23,24)/t17-/m1/s1
InChIKeyGPZQSZOMMSLNTK-QGZVFWFLSA-N
XLogP4.33
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
CID 121239448
2-[2-oxo-2-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)anilino]ethyl]benzoic acid
CID 56763423
4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 126418017
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125432303
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974
5-methoxy-4-oxo-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]pyran-2-carboxamide
CID 125432942
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 119270939
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 54862667
N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971468

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide?
The IUPAC name of (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide (CID 126417513) is (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide?
The canonical SMILES for (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide is CSCC[C@H](C(=O)Nc1cccc(-c2n[nH]c(C(C)C)n2)c1)n1cccc1.
What is the InChIKey of (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide?
The InChIKey is GPZQSZOMMSLNTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14(2)18-22-19(24-23-18)15-7-6-8-16(13-15)21-20(26)17(9-12-27-3)25-10-4-5-11-25/h4-8,10-11,13-14,17H,9,12H2,1-3H3,(H,21,26)(H,22,23,24)/t17-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide?
(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide has a molecular weight of 383.52 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 126417513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).