5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide

C33H36Cl2N7O2+ — CID 159183964

IUPAC5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide
SMILESC#CC(=O)NC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1)CC1CCCC1
InChIInChI=1S/C17H18ClN3O.C8H6ClN3.C8H11NO/c18-15-7-3-6-14(11-15)17-19-12-21(20-17)9-8-16(22)10-13-4-1-2-5-13;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(10)9-7-5-3-4-6-7/h3,6-9,11-13H,1-2,4-5,10H2;1-5H,(H,10,11,12);1,7H,3-6H2,(H,9,10)/p+1/b9-8-;;
InChIKeyBWKCXSIDVZKTQI-ULDSSAIZSA-O
MW633.60 g/mol
LogP6.44
Rot. Bonds7

About 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide

5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide (PubChem CID 159183964) has the molecular formula C33H36Cl2N7O2+ and a molecular weight of 633.60 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide
PubChem CID159183964
Molecular FormulaC33H36Cl2N7O2+
Molecular Weight633.60 g/mol
Exact Mass632.23
IUPAC Name5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide
SMILESC#CC(=O)NC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1)CC1CCCC1
InChIInChI=1S/C17H18ClN3O.C8H6ClN3.C8H11NO/c18-15-7-3-6-14(11-15)17-19-12-21(20-17)9-8-16(22)10-13-4-1-2-5-13;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(10)9-7-5-3-4-6-7/h3,6-9,11-13H,1-2,4-5,10H2;1-5H,(H,10,11,12);1,7H,3-6H2,(H,9,10)/p+1/b9-8-;;
InChIKeyBWKCXSIDVZKTQI-ULDSSAIZSA-O
XLogP6.44
TPSA120.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoic acid
CID 140614833
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
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
2-cyclohexyl-N-[[2,6-difluoro-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 67160707
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
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CID 62504262
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptylacetamide
CID 6464509
3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-cyclohexylpyrazole-5-carboxamide
CID 42759394
1-chloro-3-(cyclopentylmethyl)benzene;cyclohexylurea
CID 170579151
1-[2-[2-(3-chlorophenyl)ethynyl]-1,3-thiazol-5-yl]-2-cyclopentylethanone
CID 58227437
1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide?
The IUPAC name of 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide (CID 159183964) is 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide.
What is the SMILES notation for 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide?
The canonical SMILES for 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide is C#CC(=O)NC1CCCC1.Clc1cccc(-c2ncn[nH]2)c1.O=C(/C=C\[n+]1cnc(-c2cccc(Cl)c2)[nH]1)CC1CCCC1.
What is the InChIKey of 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide?
The InChIKey is BWKCXSIDVZKTQI-ULDSSAIZSA-O. The full InChI is InChI=1S/C17H18ClN3O.C8H6ClN3.C8H11NO/c18-15-7-3-6-14(11-15)17-19-12-21(20-17)9-8-16(22)10-13-4-1-2-5-13;9-7-3-1-2-6(4-7)8-10-5-11-12-8;1-2-8(10)9-7-5-3-4-6-7/h3,6-9,11-13H,1-2,4-5,10H2;1-5H,(H,10,11,12);1,7H,3-6H2,(H,9,10)/p+1/b9-8-;;.
What are the key properties of 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide?
5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide has a molecular weight of 633.60 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1H-1,2,4-triazole;(Z)-4-[5-(3-chlorophenyl)-1H-1,2,4-triazol-2-ium-2-yl]-1-cyclopentylbut-3-en-2-one;N-cyclopentylprop-2-ynamide is sourced from PubChem (CID 159183964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).