(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol

C14H19N3OS — CID 94830594

IUPAC(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
SMILESCCn1c(C)nnc1SCC[C@@H](O)c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-3-17-11(2)15-16-14(17)19-10-9-13(18)12-7-5-4-6-8-12/h4-8,13,18H,3,9-10H2,1-2H3/t13-/m1/s1
InChIKeyNDEZGIMRRSOTKC-CYBMUJFWSA-N
MW277.39 g/mol
LogP2.82
Rot. Bonds6

About (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol

(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol (PubChem CID 94830594) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
PubChem CID94830594
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
SMILESCCn1c(C)nnc1SCC[C@@H](O)c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-3-17-11(2)15-16-14(17)19-10-9-13(18)12-7-5-4-6-8-12/h4-8,13,18H,3,9-10H2,1-2H3/t13-/m1/s1
InChIKeyNDEZGIMRRSOTKC-CYBMUJFWSA-N
XLogP2.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol with MolForge

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Related Compounds

(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
3-ethylsulfanyl-1-phenylpropan-1-ol
CID 12525073
(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 42187643
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 61378978
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 74242868
[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
CID 124855347
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol?
The IUPAC name of (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol (CID 94830594) is (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol?
The canonical SMILES for (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol is CCn1c(C)nnc1SCC[C@@H](O)c1ccccc1.
What is the InChIKey of (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol?
The InChIKey is NDEZGIMRRSOTKC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-17-11(2)15-16-14(17)19-10-9-13(18)12-7-5-4-6-8-12/h4-8,13,18H,3,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol?
(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol has a molecular weight of 277.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol is sourced from PubChem (CID 94830594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).