2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol

C12H16N4OS — CID 64806189

IUPAC2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCn1cnnc1SCC(N)(CO)c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-16-9-14-15-11(16)18-8-12(13,7-17)10-5-3-2-4-6-10/h2-6,9,17H,7-8,13H2,1H3
InChIKeyQNUWRPAMGVMMRA-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.75
Rot. Bonds5

About 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol

2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol (PubChem CID 64806189) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
PubChem CID64806189
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCn1cnnc1SCC(N)(CO)c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-16-9-14-15-11(16)18-8-12(13,7-17)10-5-3-2-4-6-10/h2-6,9,17H,7-8,13H2,1H3
InChIKeyQNUWRPAMGVMMRA-UHFFFAOYSA-N
XLogP0.75
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The IUPAC name of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol (CID 64806189) is 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol.
What is the SMILES notation for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The canonical SMILES for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol is Cn1cnnc1SCC(N)(CO)c1ccccc1.
What is the InChIKey of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The InChIKey is QNUWRPAMGVMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-16-9-14-15-11(16)18-8-12(13,7-17)10-5-3-2-4-6-10/h2-6,9,17H,7-8,13H2,1H3.
What are the key properties of 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol has a molecular weight of 264.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol is sourced from PubChem (CID 64806189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).