(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate

C16H12ClN3O2 — CID 100663799

IUPAC(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-13-8-6-11(7-9-13)10-22-16(21)15-14(18-20-19-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)
InChIKeyKBZFOKAUIUUYOK-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.48
Rot. Bonds4

About (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate

(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate (PubChem CID 100663799) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
PubChem CID100663799
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c17-13-8-6-11(7-9-13)10-22-16(21)15-14(18-20-19-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20)
InChIKeyKBZFOKAUIUUYOK-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-2H-triazole-4-carboxylic acid
CID 82372862
5-[3-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403109
(4-chlorophenyl)methyl 1H-indazole-3-carboxylate
CID 2534607
5-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403507
5-[2-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403078
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
(2,4-dichlorophenyl)-(5-phenyl-2H-triazol-4-yl)methanone
CID 135057764
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
5-phenyl-N-[4-(propan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxamide
CID 166182550
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate (CID 100663799) is (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate is O=C(OCc1ccc(Cl)cc1)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate?
The InChIKey is KBZFOKAUIUUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-13-8-6-11(7-9-13)10-22-16(21)15-14(18-20-19-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20).
What are the key properties of (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate?
(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 100663799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).