(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide

C19H14BrN5O — CID 49183838

IUPAC(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide
SMILESN#Cc1ccccc1/C=C/C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H14BrN5O/c20-17-8-5-14(6-9-17)12-25-13-22-19(24-25)23-18(26)10-7-15-3-1-2-4-16(15)11-21/h1-10,13H,12H2,(H,23,24,26)/b10-7+
InChIKeyQSVPRSQIXQPELF-JXMROGBWSA-N
MW408.26 g/mol
LogP3.61
Rot. Bonds5

About (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide

(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide (PubChem CID 49183838) has the molecular formula C19H14BrN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide
PubChem CID49183838
Molecular FormulaC19H14BrN5O
Molecular Weight408.26 g/mol
Exact Mass407.04
IUPAC Name(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide
SMILESN#Cc1ccccc1/C=C/C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H14BrN5O/c20-17-8-5-14(6-9-17)12-25-13-22-19(24-25)23-18(26)10-7-15-3-1-2-4-16(15)11-21/h1-10,13H,12H2,(H,23,24,26)/b10-7+
InChIKeyQSVPRSQIXQPELF-JXMROGBWSA-N
XLogP3.61
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 55856398
N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 56548285
(E)-3-(2-cyanophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enamide
CID 55908015
(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-cyanophenyl)prop-2-enamide
CID 55465733
(E)-3-(2-cyanophenyl)-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]prop-2-enamide
CID 51095084
(E)-3-(2-cyanophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 36714034
N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 60606262
3-(2-chlorophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 966078
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
CID 55856136
4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55892218

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide (CID 49183838) is (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide is N#Cc1ccccc1/C=C/C(=O)Nc1ncn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide?
The InChIKey is QSVPRSQIXQPELF-JXMROGBWSA-N. The full InChI is InChI=1S/C19H14BrN5O/c20-17-8-5-14(6-9-17)12-25-13-22-19(24-25)23-18(26)10-7-15-3-1-2-4-16(15)11-21/h1-10,13H,12H2,(H,23,24,26)/b10-7+.
What are the key properties of (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide?
(E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide has a molecular weight of 408.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 49183838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).