(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

C11H11BrN4OS — CID 103716625

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(Br)s1)c1ncn[nH]1
InChIInChI=1S/C11H11BrN4OS/c1-7(11-13-6-14-16-11)15-10(17)5-3-8-2-4-9(12)18-8/h2-7H,1H3,(H,15,17)(H,13,14,16)/b5-3+
InChIKeyJZGWJEVZZHMQPL-HWKANZROSA-N
MW327.21 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (PubChem CID 103716625) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
PubChem CID103716625
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(Br)s1)c1ncn[nH]1
InChIInChI=1S/C11H11BrN4OS/c1-7(11-13-6-14-16-11)15-10(17)5-3-8-2-4-9(12)18-8/h2-7H,1H3,(H,15,17)(H,13,14,16)/b5-3+
InChIKeyJZGWJEVZZHMQPL-HWKANZROSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716201
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(E)-3-(furan-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 113246886
(E)-3-(3,5-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103741486
(E)-3-(5-bromothiophen-2-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]prop-2-enamide
CID 9221155
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 77043269
(E)-3-(5-bromothiophen-2-yl)-N-[1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
CID 20842472
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]thiophene-2-carboxylic acid
CID 106283538
3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
CID 76931706

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (CID 103716625) is (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc(Br)s1)c1ncn[nH]1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is JZGWJEVZZHMQPL-HWKANZROSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-7(11-13-6-14-16-11)15-10(17)5-3-8-2-4-9(12)18-8/h2-7H,1H3,(H,15,17)(H,13,14,16)/b5-3+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 327.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 103716625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).