3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol

C15H22N4OS — CID 64807032

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CSc1nncn1C)c1ccccc1
InChIInChI=1S/C15H22N4OS/c1-12(2)17-15(9-20,13-7-5-4-6-8-13)10-21-14-18-16-11-19(14)3/h4-8,11-12,17,20H,9-10H2,1-3H3
InChIKeyUSVMJKFSGMUXAM-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.79
Rot. Bonds7

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64807032) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64807032
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CSc1nncn1C)c1ccccc1
InChIInChI=1S/C15H22N4OS/c1-12(2)17-15(9-20,13-7-5-4-6-8-13)10-21-14-18-16-11-19(14)3/h4-8,11-12,17,20H,9-10H2,1-3H3
InChIKeyUSVMJKFSGMUXAM-UHFFFAOYSA-N
XLogP1.79
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol with MolForge

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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propylamino)propan-1-ol
CID 64805973
2-methyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807236
3-methoxy-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64804504
2-(ethylamino)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807850
3-(4-chloro-3-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64809068
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
3-[methyl(2-methylpropyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64798698
4-ethoxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694277
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
2-cyclopropyl-2-(methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 64807848
(1S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 63813692
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 63812777

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol (CID 64807032) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(CO)(CSc1nncn1C)c1ccccc1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is USVMJKFSGMUXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-12(2)17-15(9-20,13-7-5-4-6-8-13)10-21-14-18-16-11-19(14)3/h4-8,11-12,17,20H,9-10H2,1-3H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 306.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64807032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).