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

C14H20N4OS — CID 64805498

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nnc(C)n1C)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)3)20-10-14(9-19,15-2)12-7-5-4-6-8-12/h4-8,15,19H,9-10H2,1-3H3
InChIKeyQLMLQMFNVUZFPV-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.32
Rot. Bonds6

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol (PubChem CID 64805498) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol
PubChem CID64805498
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nnc(C)n1C)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)3)20-10-14(9-19,15-2)12-7-5-4-6-8-12/h4-8,15,19H,9-10H2,1-3H3
InChIKeyQLMLQMFNVUZFPV-UHFFFAOYSA-N
XLogP1.32
TPSA62.97 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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol (CID 64805498) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol is CNC(CO)(CSc1nnc(C)n1C)c1ccccc1.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol?
The InChIKey is QLMLQMFNVUZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-11-16-17-13(18(11)3)20-10-14(9-19,15-2)12-7-5-4-6-8-12/h4-8,15,19H,9-10H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol has a molecular weight of 292.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropan-1-ol is sourced from PubChem (CID 64805498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).