2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

C14H20N4OS — CID 64806563

IUPAC2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCCCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-8-16-14(9-19,12-6-4-3-5-7-12)10-20-13-15-11-17-18-13/h3-7,11,16,19H,2,8-10H2,1H3,(H,15,17,18)
InChIKeyAFGINNHLLKOVBD-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.78
Rot. Bonds8

About 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64806563) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64806563
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCCCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C14H20N4OS/c1-2-8-16-14(9-19,12-6-4-3-5-7-12)10-20-13-15-11-17-18-13/h3-7,11,16,19H,2,8-10H2,1H3,(H,15,17,18)
InChIKeyAFGINNHLLKOVBD-UHFFFAOYSA-N
XLogP1.78
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64806563) is 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CCCNC(CO)(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is AFGINNHLLKOVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-2-8-16-14(9-19,12-6-4-3-5-7-12)10-20-13-15-11-17-18-13/h3-7,11,16,19H,2,8-10H2,1H3,(H,15,17,18).
What are the key properties of 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 292.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64806563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).