4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine

C6H3ClN6O2 — CID 129319403

IUPAC4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
SMILESO=[N+]([O-])c1ncn(-c2cc(Cl)ncn2)n1
InChIInChI=1S/C6H3ClN6O2/c7-4-1-5(9-2-8-4)12-3-10-6(11-12)13(14)15/h1-3H
InChIKeyRIHSZRXKLOKQNX-UHFFFAOYSA-N
MW226.58 g/mol
LogP0.62
Rot. Bonds2

About 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine

4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine (PubChem CID 129319403) has the molecular formula C6H3ClN6O2 and a molecular weight of 226.58 g/mol. Its IUPAC name is 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
PubChem CID129319403
Molecular FormulaC6H3ClN6O2
Molecular Weight226.58 g/mol
Exact Mass226.00
IUPAC Name4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
SMILESO=[N+]([O-])c1ncn(-c2cc(Cl)ncn2)n1
InChIInChI=1S/C6H3ClN6O2/c7-4-1-5(9-2-8-4)12-3-10-6(11-12)13(14)15/h1-3H
InChIKeyRIHSZRXKLOKQNX-UHFFFAOYSA-N
XLogP0.62
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-chloro-2-(3-nitro-1,2,4-triazol-1-yl)pyridine
CID 103583502
1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
CID 3322778
4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
CID 54930232
2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 62231527
4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
CID 172581414
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
5-amino-1-(6-chloropyrimidin-4-yl)pyrazole-4-carbonitrile
CID 56697544
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-nitro-1,2,4-triazole
CID 89308803
5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile
CID 86675216
1-(6-chloropyrimidin-4-yl)piperidin-4-one;ethene
CID 22000286
4-methyl-2-(3-methyl-1,2,4-triazol-1-yl)-5-nitropyridine
CID 166607488

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine (CID 129319403) is 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine is O=[N+]([O-])c1ncn(-c2cc(Cl)ncn2)n1.
What is the InChIKey of 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is RIHSZRXKLOKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN6O2/c7-4-1-5(9-2-8-4)12-3-10-6(11-12)13(14)15/h1-3H.
What are the key properties of 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine?
4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 226.58 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 129319403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).