N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide

C17H17ClN4O — CID 154774877

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C17H17ClN4O/c18-14-2-1-3-15(17(14)22-10-19-9-20-22)21-16(23)8-13(11-4-5-11)12-6-7-12/h1-3,8-12H,4-7H2,(H,21,23)
InChIKeySSPHGMHIFCKGGA-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.61
Rot. Bonds5

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide (PubChem CID 154774877) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
PubChem CID154774877
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C17H17ClN4O/c18-14-2-1-3-15(17(14)22-10-19-9-20-22)21-16(23)8-13(11-4-5-11)12-6-7-12/h1-3,8-12H,4-7H2,(H,21,23)
InChIKeySSPHGMHIFCKGGA-UHFFFAOYSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.61
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

5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
(E)-3-(2-bromophenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 98710714
(2S)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]piperidine-2-carboxamide
CID 104913077
4-amino-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79210127
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxy-2-methylpropanamide
CID 103028879
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 86841145
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-ethyl-1,3-thiazole-5-carboxamide
CID 48576005
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
3-(aminomethyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 81070411
N-(3-chloro-2-pyrazol-1-ylphenyl)cyclopropanecarboxamide
CID 47251954

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide (CID 154774877) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide is O=C(C=C(C1CC1)C1CC1)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide?
The InChIKey is SSPHGMHIFCKGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-14-2-1-3-15(17(14)22-10-19-9-20-22)21-16(23)8-13(11-4-5-11)12-6-7-12/h1-3,8-12H,4-7H2,(H,21,23).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide has a molecular weight of 328.80 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,3-dicyclopropylprop-2-enamide is sourced from PubChem (CID 154774877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).