1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole

C16H14ClN3O — CID 1475809

IUPAC1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole
SMILESClc1ccc(-n2cc(COCc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)20-10-15(18-19-20)12-21-11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyBIGFCLISERWQGI-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.64
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole

1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole (PubChem CID 1475809) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole
PubChem CID1475809
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole
SMILESClc1ccc(-n2cc(COCc3ccccc3)nn2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)20-10-15(18-19-20)12-21-11-13-4-2-1-3-5-13/h1-10H,11-12H2
InChIKeyBIGFCLISERWQGI-UHFFFAOYSA-N
XLogP3.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole (CID 1475809) is 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole is Clc1ccc(-n2cc(COCc3ccccc3)nn2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole?
The InChIKey is BIGFCLISERWQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-6-8-16(9-7-14)20-10-15(18-19-20)12-21-11-13-4-2-1-3-5-13/h1-10H,11-12H2.
What are the key properties of 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole?
1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole has a molecular weight of 299.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(phenylmethoxymethyl)triazole is sourced from PubChem (CID 1475809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).