1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole

C14H15N5 — CID 118871359

IUPAC1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole
SMILESCc1cnn(Cc2ccc(Cn3ccnn3)cc2)c1
InChIInChI=1S/C14H15N5/c1-12-8-16-19(9-12)11-14-4-2-13(3-5-14)10-18-7-6-15-17-18/h2-9H,10-11H2,1H3
InChIKeyDEHMSOVMZBAQDC-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.88
Rot. Bonds4

About 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole

1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole (PubChem CID 118871359) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole.

Molecular Properties

Compound Name1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole
PubChem CID118871359
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole
SMILESCc1cnn(Cc2ccc(Cn3ccnn3)cc2)c1
InChIInChI=1S/C14H15N5/c1-12-8-16-19(9-12)11-14-4-2-13(3-5-14)10-18-7-6-15-17-18/h2-9H,10-11H2,1H3
InChIKeyDEHMSOVMZBAQDC-UHFFFAOYSA-N
XLogP1.88
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole?
The IUPAC name of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole (CID 118871359) is 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole.
What is the SMILES notation for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole?
The canonical SMILES for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole is Cc1cnn(Cc2ccc(Cn3ccnn3)cc2)c1.
What is the InChIKey of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole?
The InChIKey is DEHMSOVMZBAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-12-8-16-19(9-12)11-14-4-2-13(3-5-14)10-18-7-6-15-17-18/h2-9H,10-11H2,1H3.
What are the key properties of 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole?
1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole has a molecular weight of 253.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]triazole is sourced from PubChem (CID 118871359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).