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

C12H16N4OS — CID 64806143

IUPAC2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-13-12(7-17,10-5-3-2-4-6-10)8-18-11-14-9-15-16-11/h2-6,9,13,17H,7-8H2,1H3,(H,14,15,16)
InChIKeyBMHQDZWAXWZYIJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.00
Rot. Bonds6

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

2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64806143) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64806143
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCNC(CO)(CSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H16N4OS/c1-13-12(7-17,10-5-3-2-4-6-10)8-18-11-14-9-15-16-11/h2-6,9,13,17H,7-8H2,1H3,(H,14,15,16)
InChIKeyBMHQDZWAXWZYIJ-UHFFFAOYSA-N
XLogP1.00
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64806143) is 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CNC(CO)(CSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is BMHQDZWAXWZYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-13-12(7-17,10-5-3-2-4-6-10)8-18-11-14-9-15-16-11/h2-6,9,13,17H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 264.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64806143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).