(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C16H18ClN3OS — CID 23052508

IUPAC(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESCC1(C(O)(/C=C/c2ccc(Cl)cc2)Cn2cncn2)CC1S
InChIInChI=1S/C16H18ClN3OS/c1-15(8-14(15)22)16(21,9-20-11-18-10-19-20)7-6-12-2-4-13(17)5-3-12/h2-7,10-11,14,21-22H,8-9H2,1H3/b7-6+
InChIKeyHKERIHGMEHSKFR-VOTSOKGWSA-N
MW335.86 g/mol
LogP3.08
Rot. Bonds5

About (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 23052508) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID23052508
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESCC1(C(O)(/C=C/c2ccc(Cl)cc2)Cn2cncn2)CC1S
InChIInChI=1S/C16H18ClN3OS/c1-15(8-14(15)22)16(21,9-20-11-18-10-19-20)7-6-12-2-4-13(17)5-3-12/h2-7,10-11,14,21-22H,8-9H2,1H3/b7-6+
InChIKeyHKERIHGMEHSKFR-VOTSOKGWSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 40634106
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
CID 67877184
(E)-1-[4-(1,3-dioxolan-2-yl)phenyl]-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
CID 13364764
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
2-[(4-chlorophenyl)methylidene]-5,5-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentane-1,3-diol
CID 165363600
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 23052508) is (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is CC1(C(O)(/C=C/c2ccc(Cl)cc2)Cn2cncn2)CC1S.
What is the InChIKey of (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is HKERIHGMEHSKFR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-15(8-14(15)22)16(21,9-20-11-18-10-19-20)7-6-12-2-4-13(17)5-3-12/h2-7,10-11,14,21-22H,8-9H2,1H3/b7-6+.
What are the key properties of (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 335.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 23052508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).