3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole

C14H19N3OS — CID 99602567

IUPAC3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
SMILESCC[C@@H](c1ccccc1)[S@](=O)Cc1nnc(C)n1C
InChIInChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3/t13-,19+/m0/s1
InChIKeyHFKXKSXPQBCOTQ-ORAYPTAESA-N
MW277.39 g/mol
LogP2.52
Rot. Bonds5

About 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole

3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole (PubChem CID 99602567) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
PubChem CID99602567
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
SMILESCC[C@@H](c1ccccc1)[S@](=O)Cc1nnc(C)n1C
InChIInChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3/t13-,19+/m0/s1
InChIKeyHFKXKSXPQBCOTQ-ORAYPTAESA-N
XLogP2.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-5-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602566
3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole
CID 91649077
4-methyl-3-[[(S)-[(1R)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole
CID 99602553
2-tert-butyl-5-(1-phenylpropylsulfinylmethyl)-1,3,4-oxadiazole
CID 75519871
1-phenyl-4-[[(R)-[(1R)-1-phenylpropyl]sulfinyl]methyl]pyrazole
CID 97025916
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[(1R)-1-phenylethyl]propanamide
CID 98775522
(1R)-2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95322228
1-morpholin-4-yl-2-[(R)-[(1S)-1-phenylpropyl]sulfinyl]ethanone
CID 97223531
(1S)-2-(2-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
CID 124574611
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole (CID 99602567) is 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole is CC[C@@H](c1ccccc1)[S@](=O)Cc1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
The InChIKey is HFKXKSXPQBCOTQ-ORAYPTAESA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3/t13-,19+/m0/s1.
What are the key properties of 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole?
3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[(R)-[(1S)-1-phenylpropyl]sulfinyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 99602567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).