4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide

C14H14ClN5O — CID 79210127

IUPAC4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
SMILESNC1C=CC(C(=O)Nc2cccc(Cl)c2-n2cncn2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-2-1-3-12(13(11)20-8-17-7-18-20)19-14(21)9-4-5-10(16)6-9/h1-5,7-10H,6,16H2,(H,19,21)
InChIKeyXWNJJDJCWMYDEY-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.76
Rot. Bonds3

About 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide

4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide (PubChem CID 79210127) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
PubChem CID79210127
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
SMILESNC1C=CC(C(=O)Nc2cccc(Cl)c2-n2cncn2)C1
InChIInChI=1S/C14H14ClN5O/c15-11-2-1-3-12(13(11)20-8-17-7-18-20)19-14(21)9-4-5-10(16)6-9/h1-5,7-10H,6,16H2,(H,19,21)
InChIKeyXWNJJDJCWMYDEY-UHFFFAOYSA-N
XLogP1.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]piperidine-2-carboxamide
CID 104913077
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
CID 154774877
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-6-chlorobenzoic acid
CID 79208298
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 98710714
4-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79209719
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
(2S)-2-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 61178604

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide?
The IUPAC name of 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide (CID 79210127) is 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide?
The canonical SMILES for 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide is NC1C=CC(C(=O)Nc2cccc(Cl)c2-n2cncn2)C1.
What is the InChIKey of 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide?
The InChIKey is XWNJJDJCWMYDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-11-2-1-3-12(13(11)20-8-17-7-18-20)19-14(21)9-4-5-10(16)6-9/h1-5,7-10H,6,16H2,(H,19,21).
What are the key properties of 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide?
4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 79210127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).