4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline

C12H17N5 — CID 62098105

IUPAC4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline
SMILESCCCc1nnnn1-c1cc(C)c(C)cc1N
InChIInChI=1S/C12H17N5/c1-4-5-12-14-15-16-17(12)11-7-9(3)8(2)6-10(11)13/h6-7H,4-5,13H2,1-3H3
InChIKeyBGCRATBCLQXIGL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.81
Rot. Bonds3

About 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline

4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline (PubChem CID 62098105) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline.

Molecular Properties

Compound Name4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline
PubChem CID62098105
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline
SMILESCCCc1nnnn1-c1cc(C)c(C)cc1N
InChIInChI=1S/C12H17N5/c1-4-5-12-14-15-16-17(12)11-7-9(3)8(2)6-10(11)13/h6-7H,4-5,13H2,1-3H3
InChIKeyBGCRATBCLQXIGL-UHFFFAOYSA-N
XLogP1.81
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline?
The IUPAC name of 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline (CID 62098105) is 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline.
What is the SMILES notation for 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline?
The canonical SMILES for 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline is CCCc1nnnn1-c1cc(C)c(C)cc1N.
What is the InChIKey of 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline?
The InChIKey is BGCRATBCLQXIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-4-5-12-14-15-16-17(12)11-7-9(3)8(2)6-10(11)13/h6-7H,4-5,13H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline?
4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline has a molecular weight of 231.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline is sourced from PubChem (CID 62098105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).