1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole

C10H13N3 — CID 122591774

IUPAC1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
SMILESCC1=CC=C(Cn2cncn2)CC1
InChIInChI=1S/C10H13N3/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13/h2,4,7-8H,3,5-6H2,1H3
InChIKeyNHFUPVFFLYNUSH-UHFFFAOYSA-N
MW175.24 g/mol
LogP1.94
Rot. Bonds2

About 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole

1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole (PubChem CID 122591774) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
PubChem CID122591774
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole
SMILESCC1=CC=C(Cn2cncn2)CC1
InChIInChI=1S/C10H13N3/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13/h2,4,7-8H,3,5-6H2,1H3
InChIKeyNHFUPVFFLYNUSH-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole (CID 122591774) is 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole is CC1=CC=C(Cn2cncn2)CC1.
What is the InChIKey of 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole?
The InChIKey is NHFUPVFFLYNUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-9-2-4-10(5-3-9)6-13-8-11-7-12-13/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole?
1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole has a molecular weight of 175.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 122591774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).