2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine

C14H12ClN5 — CID 63385397

IUPAC2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
SMILESCc1cnc(Cn2c(Cl)nnc2-c2ccccc2)cn1
InChIInChI=1S/C14H12ClN5/c1-10-7-17-12(8-16-10)9-20-13(18-19-14(20)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyJCCCYOQCXIJBLO-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.75
Rot. Bonds3

About 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine

2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine (PubChem CID 63385397) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine.

Molecular Properties

Compound Name2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
PubChem CID63385397
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
SMILESCc1cnc(Cn2c(Cl)nnc2-c2ccccc2)cn1
InChIInChI=1S/C14H12ClN5/c1-10-7-17-12(8-16-10)9-20-13(18-19-14(20)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyJCCCYOQCXIJBLO-UHFFFAOYSA-N
XLogP2.75
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-5-methyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
CID 63385296
3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
CID 65245423
3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 63383428
3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 63385746
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
CID 82735671
3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
CID 63385644
3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
CID 63384340
3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole
CID 106421219
3-chloro-4-(4-methylpentan-2-yl)-5-phenyl-1,2,4-triazole
CID 63384558
1-benzyl-5-methyl-2-phenylimidazole
CID 10467205
3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole
CID 63385610
5-[(3-chloro-5-methyl-1,2,4-triazol-4-yl)methyl]-2-methylpyridine
CID 63385116

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine?
The IUPAC name of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine (CID 63385397) is 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine.
What is the SMILES notation for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine?
The canonical SMILES for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine is Cc1cnc(Cn2c(Cl)nnc2-c2ccccc2)cn1.
What is the InChIKey of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine?
The InChIKey is JCCCYOQCXIJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-10-7-17-12(8-16-10)9-20-13(18-19-14(20)15)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine?
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine has a molecular weight of 285.74 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine is sourced from PubChem (CID 63385397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).