5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate

C48H48Cl3N9O6 — CID 158156087

IUPAC5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate
SMILESC#CC(=O)OC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1.O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1
InChIInChI=1S/2C16H16ClN3O2.C8H6ClN3.C8H10O2/c2*17-13-5-3-4-12(10-13)16-18-11-20(19-16)9-8-15(21)22-14-6-1-2-7-14;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(9)10-7-5-3-4-6-7/h2*3-5,8-11,14H,1-2,6-7H2;1-5H,(H,10,11,12);1,7H,3-6H2/b9-8+;9-8-;;
InChIKeyFVRYPOAYZBIJQS-PGZUCNLWSA-N
MW953.33 g/mol
LogP10.34
Rot. Bonds10

About 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate

5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate (PubChem CID 158156087) has the molecular formula C48H48Cl3N9O6 and a molecular weight of 953.33 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate
PubChem CID158156087
Molecular FormulaC48H48Cl3N9O6
Molecular Weight953.33 g/mol
Exact Mass951.28
IUPAC Name5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate
SMILESC#CC(=O)OC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1.O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1
InChIInChI=1S/2C16H16ClN3O2.C8H6ClN3.C8H10O2/c2*17-13-5-3-4-12(10-13)16-18-11-20(19-16)9-8-15(21)22-14-6-1-2-7-14;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(9)10-7-5-3-4-6-7/h2*3-5,8-11,14H,1-2,6-7H2;1-5H,(H,10,11,12);1,7H,3-6H2/b9-8+;9-8-;;
InChIKeyFVRYPOAYZBIJQS-PGZUCNLWSA-N
XLogP10.34
TPSA181.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.33
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate?
The IUPAC name of 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate (CID 158156087) is 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate.
What is the SMILES notation for 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate?
The canonical SMILES for 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate is C#CC(=O)OC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C/n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1.O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)OC1CCCC1.
What is the InChIKey of 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate?
The InChIKey is FVRYPOAYZBIJQS-PGZUCNLWSA-N. The full InChI is InChI=1S/2C16H16ClN3O2.C8H6ClN3.C8H10O2/c2*17-13-5-3-4-12(10-13)16-18-11-20(19-16)9-8-15(21)22-14-6-1-2-7-14;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(9)10-7-5-3-4-6-7/h2*3-5,8-11,14H,1-2,6-7H2;1-5H,(H,10,11,12);1,7H,3-6H2/b9-8+;9-8-;;.
What are the key properties of 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate?
5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate has a molecular weight of 953.33 g/mol, XLogP of 10.34, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1H-1,2,4-triazole;cyclopentyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;cyclopentyl prop-2-ynoate is sourced from PubChem (CID 158156087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).