(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide

C16H17ClN4O — CID 53385918

IUPAC(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)NC1CCCC1
InChIInChI=1S/C16H17ClN4O/c17-13-5-3-4-12(10-13)16-18-11-21(20-16)9-8-15(22)19-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7H2,(H,19,22)/b9-8-
InChIKeyVEOYQBARQJOBNI-HJWRWDBZSA-N
MW316.79 g/mol
LogP3.13
Rot. Bonds4

About (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide

(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide (PubChem CID 53385918) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide
PubChem CID53385918
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)NC1CCCC1
InChIInChI=1S/C16H17ClN4O/c17-13-5-3-4-12(10-13)16-18-11-21(20-16)9-8-15(22)19-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7H2,(H,19,22)/b9-8-
InChIKeyVEOYQBARQJOBNI-HJWRWDBZSA-N
XLogP3.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyrrolidin-2-ylmethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503859
(Z)-1-(azetidin-1-yl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 53386083
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)prop-2-enamide
CID 177380409
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
(E)-N-(4-aminophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385626
(E)-3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-propan-2-ylprop-2-enamide
CID 66997103
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 53386340
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide
CID 58503759
3-[3-(3-Chlorophenyl)-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 66996392
3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-fluoro-N-propan-2-ylprop-2-enamide
CID 76806679
2-[3-bromo-5-(3-chloro-4-fluorophenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 90370660
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2-dihydropyrimidin-5-yl)ethyl]prop-2-enamide
CID 90448306

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide (CID 53385918) is (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide is O=C(/C=C\n1cnc(-c2cccc(Cl)c2)n1)NC1CCCC1.
What is the InChIKey of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide?
The InChIKey is VEOYQBARQJOBNI-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-13-5-3-4-12(10-13)16-18-11-21(20-16)9-8-15(22)19-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7H2,(H,19,22)/b9-8-.
What are the key properties of (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide?
(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide has a molecular weight of 316.79 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 53385918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).