(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine

C17H20N4OS — CID 131937735

IUPAC(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2ccco2)nn1Cc1ccccc1
InChIInChI=1S/C17H20N4OS/c1-23-11-9-14(18)17-19-16(15-8-5-10-22-15)20-21(17)12-13-6-3-2-4-7-13/h2-8,10,14H,9,11-12,18H2,1H3/t14-/m0/s1
InChIKeyAJCVAPSZUKRMKM-AWEZNQCLSA-N
MW328.44 g/mol
LogP3.34
Rot. Bonds7

About (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine

(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 131937735) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine
PubChem CID131937735
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine
SMILESCSCC[C@H](N)c1nc(-c2ccco2)nn1Cc1ccccc1
InChIInChI=1S/C17H20N4OS/c1-23-11-9-14(18)17-19-16(15-8-5-10-22-15)20-21(17)12-13-6-3-2-4-7-13/h2-8,10,14H,9,11-12,18H2,1H3/t14-/m0/s1
InChIKeyAJCVAPSZUKRMKM-AWEZNQCLSA-N
XLogP3.34
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine with MolForge

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Related Compounds

1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 70052916
1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine;dihydrochloride
CID 71755974
N-[1-[2-[(4-fluorophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]butyl]acetamide
CID 72887700
1-benzyl-3-(furan-2-yl)pyrazol-5-amine
CID 15858676
1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 977151
2-(furan-2-yl)-5-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 15730118
(1R)-1-[5-methyl-2-(2-methylphenyl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine
CID 131920819
(3R)-1-[[5-(furan-2-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 97433972
N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropyl]furan-2-carboxamide
CID 7007538
2-benzyl-5-(furan-2-yl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 127047851
3-methylsulfanyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43103233
(1S)-1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 72852668

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine (CID 131937735) is (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine is CSCC[C@H](N)c1nc(-c2ccco2)nn1Cc1ccccc1.
What is the InChIKey of (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is AJCVAPSZUKRMKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-23-11-9-14(18)17-19-16(15-8-5-10-22-15)20-21(17)12-13-6-3-2-4-7-13/h2-8,10,14H,9,11-12,18H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine?
(1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 328.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 131937735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).