(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

C15H20N4OS — CID 95339529

IUPAC(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCCc1nncn1C
InChIInChI=1S/C15H20N4OS/c1-12(21-10-13-6-4-3-5-7-13)15(20)16-9-8-14-18-17-11-19(14)2/h3-7,11-12H,8-10H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyRMLOJHAVSFVGHN-LBPRGKRZSA-N
MW304.42 g/mol
LogP1.80
Rot. Bonds7

About (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 95339529) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID95339529
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)NCCc1nncn1C
InChIInChI=1S/C15H20N4OS/c1-12(21-10-13-6-4-3-5-7-13)15(20)16-9-8-14-18-17-11-19(14)2/h3-7,11-12H,8-10H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyRMLOJHAVSFVGHN-LBPRGKRZSA-N
XLogP1.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 95339529) is (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is C[C@H](SCc1ccccc1)C(=O)NCCc1nncn1C.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is RMLOJHAVSFVGHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-12(21-10-13-6-4-3-5-7-13)15(20)16-9-8-14-18-17-11-19(14)2/h3-7,11-12H,8-10H2,1-2H3,(H,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?
(2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 304.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 95339529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).