1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole

C10H13N3 — CID 176705083

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole
SMILESCc1cn(CC2=CCCC=C2)nn1
InChIInChI=1S/C10H13N3/c1-9-7-13(12-11-9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3
InChIKeyGNIRHVQTRBBJRU-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.86
Rot. Bonds2

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole

1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole (PubChem CID 176705083) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole
PubChem CID176705083
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole
SMILESCc1cn(CC2=CCCC=C2)nn1
InChIInChI=1S/C10H13N3/c1-9-7-13(12-11-9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3
InChIKeyGNIRHVQTRBBJRU-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole (CID 176705083) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole is Cc1cn(CC2=CCCC=C2)nn1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole?
The InChIKey is GNIRHVQTRBBJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-9-7-13(12-11-9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole?
1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole has a molecular weight of 175.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole is sourced from PubChem (CID 176705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).