2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol

C14H20N4OS — CID 116695606

IUPAC2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol
SMILESCc1nnc(SCCC(N)(CO)c2ccccc2)n1C
InChIInChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)2)20-9-8-14(15,10-19)12-6-4-3-5-7-12/h3-7,19H,8-10,15H2,1-2H3
InChIKeyQVNVKUIJPZQQAR-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.45
Rot. Bonds6

About 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol

2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol (PubChem CID 116695606) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol
PubChem CID116695606
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol
SMILESCc1nnc(SCCC(N)(CO)c2ccccc2)n1C
InChIInChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)2)20-9-8-14(15,10-19)12-6-4-3-5-7-12/h3-7,19H,8-10,15H2,1-2H3
InChIKeyQVNVKUIJPZQQAR-UHFFFAOYSA-N
XLogP1.45
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 55225108
5-[[4-Methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 60217267
2-Amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 63464732
2-Amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63466210
3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid
CID 63466385
Methyl 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoate
CID 63466568
1-(2-Aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 63537106
1-(4-Aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 63538265
3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol
CID 64805498
2-(Methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
CID 64805567
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propylamino)propan-1-ol
CID 64805973
2-Amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
CID 64806119

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol?
The IUPAC name of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol (CID 116695606) is 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol?
The canonical SMILES for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol is Cc1nnc(SCCC(N)(CO)c2ccccc2)n1C.
What is the InChIKey of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol?
The InChIKey is QVNVKUIJPZQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)2)20-9-8-14(15,10-19)12-6-4-3-5-7-12/h3-7,19H,8-10,15H2,1-2H3.
What are the key properties of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol?
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol has a molecular weight of 292.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol is sourced from PubChem (CID 116695606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).