2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole

C8H13N3 — CID 138535112

IUPAC2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
SMILESCC1=CC=C2NN(C)NC2C1
InChIInChI=1S/C8H13N3/c1-6-3-4-7-8(5-6)10-11(2)9-7/h3-4,8-10H,5H2,1-2H3
InChIKeyPICQQKMXFDEWGQ-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.54
Rot. Bonds

About 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole

2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole (PubChem CID 138535112) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole.

Molecular Properties

Compound Name2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
PubChem CID138535112
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
SMILESCC1=CC=C2NN(C)NC2C1
InChIInChI=1S/C8H13N3/c1-6-3-4-7-8(5-6)10-11(2)9-7/h3-4,8-10H,5H2,1-2H3
InChIKeyPICQQKMXFDEWGQ-UHFFFAOYSA-N
XLogP0.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The IUPAC name of 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole (CID 138535112) is 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole.
What is the SMILES notation for 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The canonical SMILES for 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole is CC1=CC=C2NN(C)NC2C1.
What is the InChIKey of 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
The InChIKey is PICQQKMXFDEWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-6-3-4-7-8(5-6)10-11(2)9-7/h3-4,8-10H,5H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole?
2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole has a molecular weight of 151.21 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3,3a,4-tetrahydrobenzotriazole is sourced from PubChem (CID 138535112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).