3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

C14H15ClN4O2 — CID 77417500

IUPAC3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(N)=O)n2)c1
InChIInChI=1S/C14H15ClN4O2/c1-9(2)21-12-6-10(5-11(15)7-12)14-17-8-19(18-14)4-3-13(16)20/h3-9H,1-2H3,(H2,16,20)
InChIKeyHTMPFXMPFWRZGI-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.34
Rot. Bonds5

About 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide

3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 77417500) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID77417500
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(N)=O)n2)c1
InChIInChI=1S/C14H15ClN4O2/c1-9(2)21-12-6-10(5-11(15)7-12)14-17-8-19(18-14)4-3-13(16)20/h3-9H,1-2H3,(H2,16,20)
InChIKeyHTMPFXMPFWRZGI-UHFFFAOYSA-N
XLogP2.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503748
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;ethane
CID 166138058
2-[(Z)-2-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethenyl]pyridine
CID 70847615
propan-2-yl (Z)-3-[3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503789
(Z)-4-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]but-3-en-2-one
CID 159085340
2-methylpropoxycarbonyl (Z)-3-[3-(2-chloro-6-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 88859629
propan-2-yl (Z)-3-[3-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385969
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
acetamide;(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;morpholine-4-carbaldehyde
CID 142362194
cyclobutanol;cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;bis(1-hydroxyethyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate);bis(propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate)
CID 157485357
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide (CID 77417500) is 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is CC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(N)=O)n2)c1.
What is the InChIKey of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is HTMPFXMPFWRZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-9(2)21-12-6-10(5-11(15)7-12)14-17-8-19(18-14)4-3-13(16)20/h3-9H,1-2H3,(H2,16,20).
What are the key properties of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide?
3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 306.75 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 77417500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).