5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole

C13H17N3 — CID 61337312

IUPAC5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(Cc2ccc(C)cc2)n1
InChIInChI=1S/C13H17N3/c1-3-4-12-14-13(16-15-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyMHSACUMAIBSVJE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.66
Rot. Bonds4

About 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole

5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole (PubChem CID 61337312) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
PubChem CID61337312
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
SMILESCCCc1n[nH]c(Cc2ccc(C)cc2)n1
InChIInChI=1S/C13H17N3/c1-3-4-12-14-13(16-15-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)
InChIKeyMHSACUMAIBSVJE-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole (CID 61337312) is 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole is CCCc1n[nH]c(Cc2ccc(C)cc2)n1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole?
The InChIKey is MHSACUMAIBSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-4-12-14-13(16-15-12)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,15,16).
What are the key properties of 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole?
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 61337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).