4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile

C14H17N5 — CID 107451569

IUPAC4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
SMILESCCCNCc1cnnn1-c1cc(C#N)ccc1C
InChIInChI=1S/C14H17N5/c1-3-6-16-9-13-10-17-18-19(13)14-7-12(8-15)5-4-11(14)2/h4-5,7,10,16H,3,6,9H2,1-2H3
InChIKeyYFANQVXFQROOMN-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.95
Rot. Bonds5

About 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile

4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile (PubChem CID 107451569) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
PubChem CID107451569
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
SMILESCCCNCc1cnnn1-c1cc(C#N)ccc1C
InChIInChI=1S/C14H17N5/c1-3-6-16-9-13-10-17-18-19(13)14-7-12(8-15)5-4-11(14)2/h4-5,7,10,16H,3,6,9H2,1-2H3
InChIKeyYFANQVXFQROOMN-UHFFFAOYSA-N
XLogP1.95
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562
2-fluoro-5-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451547
N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451596
N-[[3-(5-chloro-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451377
N-[[3-(3,5-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451222
N-[(3-phenyltriazol-4-yl)methyl]propan-1-amine
CID 114687766
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-(benzotriazol-2-yl)-4-methylbenzonitrile
CID 142154128
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
CID 107450868
N-[[3-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 107451669
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile (CID 107451569) is 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile is CCCNCc1cnnn1-c1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
The InChIKey is YFANQVXFQROOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-6-16-9-13-10-17-18-19(13)14-7-12(8-15)5-4-11(14)2/h4-5,7,10,16H,3,6,9H2,1-2H3.
What are the key properties of 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile?
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 107451569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).