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

C10H19N5OS — CID 61178565

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C10H19N5OS/c1-7(9-14-12-6-15(9)2)13-10(16)8(11)4-5-17-3/h6-8H,4-5,11H2,1-3H3,(H,13,16)/t7?,8-/m0/s1
InChIKeyPMTQJCNAQOQUOD-MQWKRIRWSA-N
MW257.36 g/mol
LogP0.07
Rot. Bonds6

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

(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 61178565) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID61178565
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NC(C)c1nncn1C
InChIInChI=1S/C10H19N5OS/c1-7(9-14-12-6-15(9)2)13-10(16)8(11)4-5-17-3/h6-8H,4-5,11H2,1-3H3,(H,13,16)/t7?,8-/m0/s1
InChIKeyPMTQJCNAQOQUOD-MQWKRIRWSA-N
XLogP0.07
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.07
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (CID 61178565) is (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is CSCC[C@H](N)C(=O)NC(C)c1nncn1C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is PMTQJCNAQOQUOD-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-7(9-14-12-6-15(9)2)13-10(16)8(11)4-5-17-3/h6-8H,4-5,11H2,1-3H3,(H,13,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 257.36 g/mol, XLogP of 0.07, 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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 61178565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).