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

C11H14N4OS — CID 64814237

IUPAC1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESNCC(O)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H14N4OS/c12-6-11(16,9-4-2-1-3-5-9)7-17-10-13-8-14-15-10/h1-5,8,16H,6-7,12H2,(H,13,14,15)
InChIKeyXXCZMTOFUNVGLC-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.74
Rot. Bonds5

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

1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 64814237) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID64814237
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESNCC(O)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C11H14N4OS/c12-6-11(16,9-4-2-1-3-5-9)7-17-10-13-8-14-15-10/h1-5,8,16H,6-7,12H2,(H,13,14,15)
InChIKeyXXCZMTOFUNVGLC-UHFFFAOYSA-N
XLogP0.74
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 64814237) is 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is NCC(O)(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is XXCZMTOFUNVGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-6-11(16,9-4-2-1-3-5-9)7-17-10-13-8-14-15-10/h1-5,8,16H,6-7,12H2,(H,13,14,15).
What are the key properties of 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 250.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 64814237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).