(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide

C14H19N5OS — CID 104907204

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C14H19N5OS/c1-19-9-16-18-13(19)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyPQSXTGBNYSCAAV-GFCCVEGCSA-N
MW305.41 g/mol
LogP1.50
Rot. Bonds6

About (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide (PubChem CID 104907204) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
PubChem CID104907204
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(-c2nncn2C)cc1
InChIInChI=1S/C14H19N5OS/c1-19-9-16-18-13(19)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,20)/t12-/m1/s1
InChIKeyPQSXTGBNYSCAAV-GFCCVEGCSA-N
XLogP1.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 107568474
(2R)-2-amino-3,3-dimethyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 103928696
(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311507
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311042
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119311201
(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
CID 61148066
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
2-amino-N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]acetamide
CID 60848681
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide (CID 104907204) is (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide is CSCC[C@@H](N)C(=O)Nc1ccc(-c2nncn2C)cc1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
The InChIKey is PQSXTGBNYSCAAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-19-9-16-18-13(19)10-3-5-11(6-4-10)17-14(20)12(15)7-8-21-2/h3-6,9,12H,7-8,15H2,1-2H3,(H,17,20)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide has a molecular weight of 305.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide is sourced from PubChem (CID 104907204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).