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

C9H17N5OS — CID 61164029

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1nncn1C
InChIInChI=1S/C9H17N5OS/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-16-2/h6-7H,3-5,10H2,1-2H3,(H,11,15)/t7-/m0/s1
InChIKeyLTVUFQUAEYRCIK-ZETCQYMHSA-N
MW243.34 g/mol
LogP-0.49
Rot. Bonds6

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

(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 61164029) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID61164029
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCc1nncn1C
InChIInChI=1S/C9H17N5OS/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-16-2/h6-7H,3-5,10H2,1-2H3,(H,11,15)/t7-/m0/s1
InChIKeyLTVUFQUAEYRCIK-ZETCQYMHSA-N
XLogP-0.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 61164029) is (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is CSCC[C@H](N)C(=O)NCc1nncn1C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is LTVUFQUAEYRCIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-14-6-12-13-8(14)5-11-9(15)7(10)3-4-16-2/h6-7H,3-5,10H2,1-2H3,(H,11,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 243.34 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 61164029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).