(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

C20H21N3O2S — CID 40661866

IUPAC(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C20H21N3O2S/c24-17(13-25-18-9-5-2-6-10-18)14-26-20-22-21-19(15-11-12-15)23(20)16-7-3-1-4-8-16/h1-10,15,17,24H,11-14H2/t17-/m0/s1
InChIKeyCWTNRRCSQBHCAV-KRWDZBQOSA-N
MW367.47 g/mol
LogP3.68
Rot. Bonds8

About (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 40661866) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
PubChem CID40661866
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C20H21N3O2S/c24-17(13-25-18-9-5-2-6-10-18)14-26-20-22-21-19(15-11-12-15)23(20)16-7-3-1-4-8-16/h1-10,15,17,24H,11-14H2/t17-/m0/s1
InChIKeyCWTNRRCSQBHCAV-KRWDZBQOSA-N
XLogP3.68
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 31569922
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55598366
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813
4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410154
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (CID 40661866) is (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is O[C@@H](COc1ccccc1)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is CWTNRRCSQBHCAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-17(13-25-18-9-5-2-6-10-18)14-26-20-22-21-19(15-11-12-15)23(20)16-7-3-1-4-8-16/h1-10,15,17,24H,11-14H2/t17-/m0/s1.
What are the key properties of (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 367.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 40661866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).