(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C18H21N3O2S — CID 7813896

IUPAC(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-12-21-17(13-8-10-14(23-2)11-9-13)19-20-18(21)24-16-7-5-4-6-15(16)22/h3,8-11,16H,1,4-7,12H2,2H3/t16-/m1/s1
InChIKeyQLVSIGKTOVOXTP-MRXNPFEDSA-N
MW343.45 g/mol
LogP3.74
Rot. Bonds6

About (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7813896) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID7813896
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESC=CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O2S/c1-3-12-21-17(13-8-10-14(23-2)11-9-13)19-20-18(21)24-16-7-5-4-6-15(16)22/h3,8-11,16H,1,4-7,12H2,2H3/t16-/m1/s1
InChIKeyQLVSIGKTOVOXTP-MRXNPFEDSA-N
XLogP3.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814504
(2R)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7191980
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4991967
(2S)-5,6-dimethoxy-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2,3-dihydroinden-1-one
CID 39311053
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813773
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7813876
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7556038

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 7813896) is (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is C=CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is QLVSIGKTOVOXTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-3-12-21-17(13-8-10-14(23-2)11-9-13)19-20-18(21)24-16-7-5-4-6-15(16)22/h3,8-11,16H,1,4-7,12H2,2H3/t16-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7813896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).