(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

C12H11BrN4O — CID 78927616

IUPAC(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C12H11BrN4O/c1-8-14-12(17-16-8)15-11(18)6-5-9-3-2-4-10(13)7-9/h2-7H,1H3,(H2,14,15,16,17,18)/b6-5+
InChIKeyMUDHMSZYRNUQLE-AATRIKPKSA-N
MW307.15 g/mol
LogP2.53
Rot. Bonds3

About (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (PubChem CID 78927616) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
PubChem CID78927616
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccc(Br)c2)n[nH]1
InChIInChI=1S/C12H11BrN4O/c1-8-14-12(17-16-8)15-11(18)6-5-9-3-2-4-10(13)7-9/h2-7H,1H3,(H2,14,15,16,17,18)/b6-5+
InChIKeyMUDHMSZYRNUQLE-AATRIKPKSA-N
XLogP2.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 112689282
(E)-3-(3-bromophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619611
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
(E)-3-(3-bromophenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 43430724
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(2-methylpyrazol-3-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
CID 78928294
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide (CID 78927616) is (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is Cc1nc(NC(=O)/C=C/c2cccc(Br)c2)n[nH]1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
The InChIKey is MUDHMSZYRNUQLE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11BrN4O/c1-8-14-12(17-16-8)15-11(18)6-5-9-3-2-4-10(13)7-9/h2-7H,1H3,(H2,14,15,16,17,18)/b6-5+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide has a molecular weight of 307.15 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide is sourced from PubChem (CID 78927616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).