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

C13H18N4OS — CID 64805567

IUPAC2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nncn1C)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-14-13(8-18,11-6-4-3-5-7-11)9-19-12-16-15-10-17(12)2/h3-7,10,14,18H,8-9H2,1-2H3
InChIKeyVQGZRDNGSNPRMT-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.01
Rot. Bonds6

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

2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol (PubChem CID 64805567) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
PubChem CID64805567
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
SMILESCNC(CO)(CSc1nncn1C)c1ccccc1
InChIInChI=1S/C13H18N4OS/c1-14-13(8-18,11-6-4-3-5-7-11)9-19-12-16-15-10-17(12)2/h3-7,10,14,18H,8-9H2,1-2H3
InChIKeyVQGZRDNGSNPRMT-UHFFFAOYSA-N
XLogP1.01
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The IUPAC name of 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol (CID 64805567) is 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol.
What is the SMILES notation for 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The canonical SMILES for 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol is CNC(CO)(CSc1nncn1C)c1ccccc1.
What is the InChIKey of 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
The InChIKey is VQGZRDNGSNPRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-14-13(8-18,11-6-4-3-5-7-11)9-19-12-16-15-10-17(12)2/h3-7,10,14,18H,8-9H2,1-2H3.
What are the key properties of 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol?
2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol is sourced from PubChem (CID 64805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).