1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole

C10H13N3 — CID 89218488

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1CC1=CC=CCC1
InChIInChI=1S/C10H13N3/c1-9-11-8-12-13(9)7-10-5-3-2-4-6-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyCVTKUWLYSSMVOT-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.86
Rot. Bonds2

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole

1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole (PubChem CID 89218488) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
PubChem CID89218488
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1CC1=CC=CCC1
InChIInChI=1S/C10H13N3/c1-9-11-8-12-13(9)7-10-5-3-2-4-6-10/h2-3,5,8H,4,6-7H2,1H3
InChIKeyCVTKUWLYSSMVOT-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-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole (CID 89218488) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole is Cc1ncnn1CC1=CC=CCC1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole?
The InChIKey is CVTKUWLYSSMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-9-11-8-12-13(9)7-10-5-3-2-4-6-10/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole?
1-(cyclohexa-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole 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-1,3-dien-1-ylmethyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 89218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).