(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol

C22H25N3O3S — CID 31569922

IUPAC(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COC[C@@H](O)CSc2nnc(C3CC3)n2-c2ccccc2)c1
InChIInChI=1S/C22H25N3O3S/c1-27-20-9-5-6-16(12-20)13-28-14-19(26)15-29-22-24-23-21(17-10-11-17)25(22)18-7-3-2-4-8-18/h2-9,12,17,19,26H,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeySZQRTXMQBGZPHQ-LJQANCHMSA-N
MW411.53 g/mol
LogP3.82
Rot. Bonds10

About (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol

(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 31569922) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
PubChem CID31569922
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cccc(COC[C@@H](O)CSc2nnc(C3CC3)n2-c2ccccc2)c1
InChIInChI=1S/C22H25N3O3S/c1-27-20-9-5-6-16(12-20)13-28-14-19(26)15-29-22-24-23-21(17-10-11-17)25(22)18-7-3-2-4-8-18/h2-9,12,17,19,26H,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeySZQRTXMQBGZPHQ-LJQANCHMSA-N
XLogP3.82
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
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
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
N-[3-[3-cyclopropyl-5-[2-hydroxy-3-(4-methylphenoxy)propyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55598366
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
1-(cyclopropylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 43090645
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 31572165
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17396066
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 1445645

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol (CID 31569922) is (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol is COc1cccc(COC[C@@H](O)CSc2nnc(C3CC3)n2-c2ccccc2)c1.
What is the InChIKey of (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is SZQRTXMQBGZPHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-27-20-9-5-6-16(12-20)13-28-14-19(26)15-29-22-24-23-21(17-10-11-17)25(22)18-7-3-2-4-8-18/h2-9,12,17,19,26H,10-11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol?
(2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 411.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-[(3-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 31569922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).