7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole

Name: 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₁₅N₃ — CID 134239562

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole

SMILESCC1=C2N=NN(C(C)C)C2CC=C1

InChIInChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3

InChIKeyYBJKNPOUOAICPP-UHFFFAOYSA-N

MW177.25 g/mol

LogP2.68

Rot. Bonds1

About 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole

7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole (PubChem CID 134239562) has the molecular formula C₁₀H₁₅N₃ and a molecular weight of 177.25 g/mol. Its IUPAC name is 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole.

Molecular Properties

Compound Name	7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
PubChem CID	134239562
Molecular Formula	C₁₀H₁₅N₃
Molecular Weight	177.25 g/mol
Exact Mass	177.13
IUPAC Name	7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
SMILES	CC1=C2N=NN(C(C)C)C2CC=C1
InChI	InChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3
InChIKey	YBJKNPOUOAICPP-UHFFFAOYSA-N
XLogP	2.68
TPSA	27.96 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	177.25
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?

The IUPAC name of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole (CID 134239562) is 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole.

What is the SMILES notation for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?

The canonical SMILES for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole is CC1=C2N=NN(C(C)C)C2CC=C1.

What is the InChIKey of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?

The InChIKey is YBJKNPOUOAICPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-5,7,9H,6H2,1-3H3.

What are the key properties of 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole?

7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole has a molecular weight of 177.25 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole is sourced from PubChem (CID 134239562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134239562 — identifiers, structure, computed properties (public domain)

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