1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine

C14H20N4 — CID 106226787

IUPAC1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cc(C)ccc2C)nn1
InChIInChI=1S/C14H20N4/c1-4-5-12(15)13-9-18(17-16-13)14-8-10(2)6-7-11(14)3/h6-9,12H,4-5,15H2,1-3H3
InChIKeyWTSCIALKISLBJW-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.68
Rot. Bonds4

About 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine

1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine (PubChem CID 106226787) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
PubChem CID106226787
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2cc(C)ccc2C)nn1
InChIInChI=1S/C14H20N4/c1-4-5-12(15)13-9-18(17-16-13)14-8-10(2)6-7-11(14)3/h6-9,12H,4-5,15H2,1-3H3
InChIKeyWTSCIALKISLBJW-UHFFFAOYSA-N
XLogP2.68
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-iodophenyl)triazol-4-yl]butan-1-amine
CID 106226848
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-(3-iodophenyl)triazol-4-yl]butan-1-amine
CID 114160881
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227084
1-(1-quinolin-5-yltriazol-4-yl)butan-1-amine
CID 106226684
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine (CID 106226787) is 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2cc(C)ccc2C)nn1.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine?
The InChIKey is WTSCIALKISLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-5-12(15)13-9-18(17-16-13)14-8-10(2)6-7-11(14)3/h6-9,12H,4-5,15H2,1-3H3.
What are the key properties of 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine?
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106226787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).