2-propylbenzotriazole

C9H11N3 — CID 4311536

IUPAC2-propylbenzotriazole
SMILESCCCn1nc2ccccc2n1
InChIInChI=1S/C9H11N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h3-6H,2,7H2,1H3
InChIKeyMNTRQYJOOUIDTM-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.84
Rot. Bonds2

About 2-propylbenzotriazole

2-propylbenzotriazole (PubChem CID 4311536) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-propylbenzotriazole.

Molecular Properties

Compound Name2-propylbenzotriazole
PubChem CID4311536
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-propylbenzotriazole
SMILESCCCn1nc2ccccc2n1
InChIInChI=1S/C9H11N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h3-6H,2,7H2,1H3
InChIKeyMNTRQYJOOUIDTM-UHFFFAOYSA-N
XLogP1.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propylbenzotriazole?
The IUPAC name of 2-propylbenzotriazole (CID 4311536) is 2-propylbenzotriazole.
What is the SMILES notation for 2-propylbenzotriazole?
The canonical SMILES for 2-propylbenzotriazole is CCCn1nc2ccccc2n1.
What is the InChIKey of 2-propylbenzotriazole?
The InChIKey is MNTRQYJOOUIDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h3-6H,2,7H2,1H3.
What are the key properties of 2-propylbenzotriazole?
2-propylbenzotriazole has a molecular weight of 161.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylbenzotriazole is sourced from PubChem (CID 4311536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).