3-(1-butyltetrazol-5-yl)-4-methylaniline

C12H17N5 — CID 61352668

IUPAC3-(1-butyltetrazol-5-yl)-4-methylaniline
SMILESCCCCn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C12H17N5/c1-3-4-7-17-12(14-15-16-17)11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyJVEZKKBAJLLWQI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.03
Rot. Bonds4

About 3-(1-butyltetrazol-5-yl)-4-methylaniline

3-(1-butyltetrazol-5-yl)-4-methylaniline (PubChem CID 61352668) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(1-butyltetrazol-5-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(1-butyltetrazol-5-yl)-4-methylaniline
PubChem CID61352668
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-(1-butyltetrazol-5-yl)-4-methylaniline
SMILESCCCCn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C12H17N5/c1-3-4-7-17-12(14-15-16-17)11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyJVEZKKBAJLLWQI-UHFFFAOYSA-N
XLogP2.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.03
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 3-(1-butyltetrazol-5-yl)-4-methylaniline?
The IUPAC name of 3-(1-butyltetrazol-5-yl)-4-methylaniline (CID 61352668) is 3-(1-butyltetrazol-5-yl)-4-methylaniline.
What is the SMILES notation for 3-(1-butyltetrazol-5-yl)-4-methylaniline?
The canonical SMILES for 3-(1-butyltetrazol-5-yl)-4-methylaniline is CCCCn1nnnc1-c1cc(N)ccc1C.
What is the InChIKey of 3-(1-butyltetrazol-5-yl)-4-methylaniline?
The InChIKey is JVEZKKBAJLLWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-3-4-7-17-12(14-15-16-17)11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 3-(1-butyltetrazol-5-yl)-4-methylaniline?
3-(1-butyltetrazol-5-yl)-4-methylaniline has a molecular weight of 231.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyltetrazol-5-yl)-4-methylaniline is sourced from PubChem (CID 61352668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).