3-amino-4-(5-propyltetrazol-1-yl)benzonitrile

C11H12N6 — CID 78965250

IUPAC3-amino-4-(5-propyltetrazol-1-yl)benzonitrile
SMILESCCCc1nnnn1-c1ccc(C#N)cc1N
InChIInChI=1S/C11H12N6/c1-2-3-11-14-15-16-17(11)10-5-4-8(7-12)6-9(10)13/h4-6H,2-3,13H2,1H3
InChIKeyLTPWPWMBZXQNCQ-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.07
Rot. Bonds3

About 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile

3-amino-4-(5-propyltetrazol-1-yl)benzonitrile (PubChem CID 78965250) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(5-propyltetrazol-1-yl)benzonitrile
PubChem CID78965250
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name3-amino-4-(5-propyltetrazol-1-yl)benzonitrile
SMILESCCCc1nnnn1-c1ccc(C#N)cc1N
InChIInChI=1S/C11H12N6/c1-2-3-11-14-15-16-17(11)10-5-4-8(7-12)6-9(10)13/h4-6H,2-3,13H2,1H3
InChIKeyLTPWPWMBZXQNCQ-UHFFFAOYSA-N
XLogP1.07
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(5-propyltetrazol-1-yl)aniline
CID 62081162
4,5-dimethyl-2-(5-propyltetrazol-1-yl)aniline
CID 62098105
3-amino-4-(3,5-diethylpyrazol-1-yl)benzonitrile
CID 82692311
1-(4-bromo-2-methylphenyl)-5-propyltetrazole
CID 62083280
2-bromo-5-(5-propyltetrazol-1-yl)aniline
CID 79768330
4-amino-2-(5-propyltetrazol-1-yl)benzoic acid
CID 55178872
2-(5-ethyltetrazol-1-yl)-4,5-dimethylaniline
CID 62097935
3-amino-4-(3-propylazetidin-1-yl)benzonitrile
CID 79689685
4-(4-amino-5-propyltriazol-1-yl)-3-nitrobenzonitrile
CID 79509056
3-fluoro-4-(5-propyltetrazol-1-yl)benzoic acid
CID 63189878
2-[5-[2-(diethylamino)ethyl]tetrazol-1-yl]aniline
CID 139677687
3-amino-4-(3-ethylazetidin-1-yl)benzonitrile
CID 79687962

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile?
The IUPAC name of 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile (CID 78965250) is 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile?
The canonical SMILES for 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile is CCCc1nnnn1-c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile?
The InChIKey is LTPWPWMBZXQNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-2-3-11-14-15-16-17(11)10-5-4-8(7-12)6-9(10)13/h4-6H,2-3,13H2,1H3.
What are the key properties of 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile?
3-amino-4-(5-propyltetrazol-1-yl)benzonitrile has a molecular weight of 228.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-propyltetrazol-1-yl)benzonitrile is sourced from PubChem (CID 78965250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).