(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal

C12H11N3O — CID 12629556

IUPAC(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
SMILESCc1ccc(-n2cc(/C=C/C=O)nn2)cc1
InChIInChI=1S/C12H11N3O/c1-10-4-6-12(7-5-10)15-9-11(13-14-15)3-2-8-16/h2-9H,1H3/b3-2+
InChIKeyIFLKTWYNZWMUSE-NSCUHMNNSA-N
MW213.24 g/mol
LogP1.79
Rot. Bonds3

About (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal

(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal (PubChem CID 12629556) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
PubChem CID12629556
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
SMILESCc1ccc(-n2cc(/C=C/C=O)nn2)cc1
InChIInChI=1S/C12H11N3O/c1-10-4-6-12(7-5-10)15-9-11(13-14-15)3-2-8-16/h2-9H,1H3/b3-2+
InChIKeyIFLKTWYNZWMUSE-NSCUHMNNSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,5E)-2,5-bis[[1-(4-methylphenyl)triazol-4-yl]methylidene]cyclopentan-1-one
CID 138858366
1-(4-hydroxyphenyl)triazole-4-carbaldehyde
CID 84661862
1-(4-methylphenyl)triazole-4-carbonyl chloride
CID 71320958
1-(4-methylphenyl)triazole-4-sulfonic acid
CID 141389372
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
1-(4-propylphenyl)triazole-4-carbaldehyde
CID 66215014
1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
CID 162427091
1-phenyltriazole-4-carbaldehyde;prop-1-ene
CID 174935939
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
1-(4-methylphenyl)pyrazole-3-carbaldehyde
CID 13432477
1-[1-(4-methylphenyl)triazol-4-yl]-N-[3-[[1-(4-methylphenyl)triazol-4-yl]methylideneamino]pentyl]methanimine
CID 132938374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal (CID 12629556) is (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal is Cc1ccc(-n2cc(/C=C/C=O)nn2)cc1.
What is the InChIKey of (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal?
The InChIKey is IFLKTWYNZWMUSE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11N3O/c1-10-4-6-12(7-5-10)15-9-11(13-14-15)3-2-8-16/h2-9H,1H3/b3-2+.
What are the key properties of (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal?
(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal has a molecular weight of 213.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal is sourced from PubChem (CID 12629556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).