2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine

C8H7ClN6O2 — CID 162520339

IUPAC2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine
SMILESCc1nc(Cl)ncc1Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C8H7ClN6O2/c1-5-6(2-10-8(9)11-5)3-14-4-7(12-13-14)15(16)17/h2,4H,3H2,1H3
InChIKeyYFDMZLSRIHDVMX-UHFFFAOYSA-N
MW254.64 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine

2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine (PubChem CID 162520339) has the molecular formula C8H7ClN6O2 and a molecular weight of 254.64 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine
PubChem CID162520339
Molecular FormulaC8H7ClN6O2
Molecular Weight254.64 g/mol
Exact Mass254.03
IUPAC Name2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine
SMILESCc1nc(Cl)ncc1Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C8H7ClN6O2/c1-5-6(2-10-8(9)11-5)3-14-4-7(12-13-14)15(16)17/h2,4H,3H2,1H3
InChIKeyYFDMZLSRIHDVMX-UHFFFAOYSA-N
XLogP0.99
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 50.99
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

2-chloro-4-methyl-5-[(4-nitrotriazol-2-yl)methyl]pyrimidine
CID 162520441
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
CID 156826523
N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide
CID 170762757
N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine
CID 83828830
2-methyl-5-[[4-[(2-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57393357
5-chloro-4-methyl-2-nitropyridine
CID 77230639
4-nitro-1-propan-2-yltriazole
CID 4245308
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methyl 2-(2-chloro-4-nitrophenoxy)acetate
CID 90276808
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine?
The IUPAC name of 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine (CID 162520339) is 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine?
The canonical SMILES for 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine is Cc1nc(Cl)ncc1Cn1cc([N+](=O)[O-])nn1.
What is the InChIKey of 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine?
The InChIKey is YFDMZLSRIHDVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O2/c1-5-6(2-10-8(9)11-5)3-14-4-7(12-13-14)15(16)17/h2,4H,3H2,1H3.
What are the key properties of 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine?
2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine has a molecular weight of 254.64 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine is sourced from PubChem (CID 162520339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).