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

C16H15ClN4 — CID 82735671

IUPAC2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
SMILESCCc1cccnc1Cn1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-2-12-9-6-10-18-14(12)11-21-15(19-20-16(21)17)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3
InChIKeyBJHCBSAMQCDIBR-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.60
Rot. Bonds4

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

2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine (PubChem CID 82735671) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine.

Molecular Properties

Compound Name2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
PubChem CID82735671
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
SMILESCCc1cccnc1Cn1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-2-12-9-6-10-18-14(12)11-21-15(19-20-16(21)17)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3
InChIKeyBJHCBSAMQCDIBR-UHFFFAOYSA-N
XLogP3.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine?
The IUPAC name of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine (CID 82735671) is 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine.
What is the SMILES notation for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine?
The canonical SMILES for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine is CCc1cccnc1Cn1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine?
The InChIKey is BJHCBSAMQCDIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-2-12-9-6-10-18-14(12)11-21-15(19-20-16(21)17)13-7-4-3-5-8-13/h3-10H,2,11H2,1H3.
What are the key properties of 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine?
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine has a molecular weight of 298.78 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine is sourced from PubChem (CID 82735671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).