(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C5H2BrClN6O — CID 69381711

IUPAC(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Br)nc1Cl
InChIInChI=1S/C5H2BrClN6O/c6-3-10-4(7)13(11-3)5(14)12-2-8-1-9-12/h1-2H
InChIKeyHTQJNVMSBJJPET-UHFFFAOYSA-N
MW277.47 g/mol
LogP0.80
Rot. Bonds

About (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381711) has the molecular formula C5H2BrClN6O and a molecular weight of 277.47 g/mol. Its IUPAC name is (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69381711
Molecular FormulaC5H2BrClN6O
Molecular Weight277.47 g/mol
Exact Mass275.92
IUPAC Name(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Br)nc1Cl
InChIInChI=1S/C5H2BrClN6O/c6-3-10-4(7)13(11-3)5(14)12-2-8-1-9-12/h1-2H
InChIKeyHTQJNVMSBJJPET-UHFFFAOYSA-N
XLogP0.80
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385740
[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803275
(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382739
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381587
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
(5-methyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381390
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69384464
5-(2-methylpropyl)-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69381095
[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
[5-(2,2-dimethylpropyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385994

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69381711) is (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(Br)nc1Cl.
What is the InChIKey of (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is HTQJNVMSBJJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrClN6O/c6-3-10-4(7)13(11-3)5(14)12-2-8-1-9-12/h1-2H.
What are the key properties of (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 277.47 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).