1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one

C15H12N4O — CID 150102803

IUPAC1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one
SMILESNc1c(C(=O)C=Cc2ccccc2)ccc2n[nH]nc12
InChIInChI=1S/C15H12N4O/c16-14-11(7-8-12-15(14)18-19-17-12)13(20)9-6-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18,19)
InChIKeyDVPKYINQVKNUQR-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one

1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one (PubChem CID 150102803) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one
PubChem CID150102803
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one
SMILESNc1c(C(=O)C=Cc2ccccc2)ccc2n[nH]nc12
InChIInChI=1S/C15H12N4O/c16-14-11(7-8-12-15(14)18-19-17-12)13(20)9-6-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18,19)
InChIKeyDVPKYINQVKNUQR-UHFFFAOYSA-N
XLogP2.44
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
CID 174956941
1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442
4-(3-phenylprop-2-enoyl)naphthalene-1-carboxylic acid
CID 70207100
(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid
CID 14878035
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one
CID 150803327
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
3-phenyl-1-quinoxalin-2-ylprop-2-en-1-one
CID 72520418
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one (CID 150102803) is 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one is Nc1c(C(=O)C=Cc2ccccc2)ccc2n[nH]nc12.
What is the InChIKey of 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one?
The InChIKey is DVPKYINQVKNUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O/c16-14-11(7-8-12-15(14)18-19-17-12)13(20)9-6-10-4-2-1-3-5-10/h1-9H,16H2,(H,17,18,19).
What are the key properties of 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one?
1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one has a molecular weight of 264.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 150102803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).