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

C10H19N5OS — CID 63330509

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCc1nncn1C
InChIInChI=1S/C10H19N5OS/c1-15-7-13-14-9(15)3-5-12-10(16)8(11)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,16)/t8-/m0/s1
InChIKeyDBBQMMSEIXEZBV-QMMMGPOBSA-N
MW257.36 g/mol
LogP-0.45
Rot. Bonds7

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

(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (PubChem CID 63330509) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
PubChem CID63330509
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
SMILESCSCC[C@H](N)C(=O)NCCc1nncn1C
InChIInChI=1S/C10H19N5OS/c1-15-7-13-14-9(15)3-5-12-10(16)8(11)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,16)/t8-/m0/s1
InChIKeyDBBQMMSEIXEZBV-QMMMGPOBSA-N
XLogP-0.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.45
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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide (CID 63330509) is (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is CSCC[C@H](N)C(=O)NCCc1nncn1C.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
The InChIKey is DBBQMMSEIXEZBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-15-7-13-14-9(15)3-5-12-10(16)8(11)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide has a molecular weight of 257.36 g/mol, XLogP of -0.45, 7 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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide is sourced from PubChem (CID 63330509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).