(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone

C7H7BrN6O — CID 91424998

IUPAC(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1nnn(C(=O)n2ccnn2)c1Br
InChIInChI=1S/C7H7BrN6O/c1-2-5-6(8)14(12-10-5)7(15)13-4-3-9-11-13/h3-4H,2H2,1H3
InChIKeyXRTYFZPTLZVORD-UHFFFAOYSA-N
MW271.08 g/mol
LogP0.71
Rot. Bonds1

About (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone

(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91424998) has the molecular formula C7H7BrN6O and a molecular weight of 271.08 g/mol. Its IUPAC name is (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91424998
Molecular FormulaC7H7BrN6O
Molecular Weight271.08 g/mol
Exact Mass269.99
IUPAC Name(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1nnn(C(=O)n2ccnn2)c1Br
InChIInChI=1S/C7H7BrN6O/c1-2-5-6(8)14(12-10-5)7(15)13-4-3-9-11-13/h3-4H,2H2,1H3
InChIKeyXRTYFZPTLZVORD-UHFFFAOYSA-N
XLogP0.71
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-4-(2-methylpropyl)triazol-1-yl]-(triazol-1-yl)methanone
CID 91594442
5-butyl-3-(triazole-1-carbonyl)triazole-4-carbonitrile
CID 91257957
(5-butyl-4-methyltriazol-1-yl)-(triazol-1-yl)methanone
CID 90952379
(4,5-ditert-butyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91031356
(5-benzyl-4-fluorotriazol-1-yl)-(triazol-1-yl)methanone
CID 90727013
(4-chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(4,5-diphenyltriazol-1-yl)-(triazol-1-yl)methanone
CID 91155285
(5-benzyl-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
CID 91052531
propyl triazole-1-carboxylate
CID 141183769
carbamoyl triazole-1-carboxylate
CID 140664884
(3-ethyl-4,5-dipropylpyrazol-1-yl)-pyrazol-1-ylmethanone
CID 69385914
5-ethyl-3-methyltriazole-4-carboxylic acid
CID 84650121

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone (CID 91424998) is (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone is CCc1nnn(C(=O)n2ccnn2)c1Br.
What is the InChIKey of (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is XRTYFZPTLZVORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN6O/c1-2-5-6(8)14(12-10-5)7(15)13-4-3-9-11-13/h3-4H,2H2,1H3.
What are the key properties of (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone?
(5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 271.08 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-ethyltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91424998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).