2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine

C14H20N4 — CID 61345712

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine
SMILESCCC(C(N)c1ccccc1)n1nc(C)nc1C
InChIInChI=1S/C14H20N4/c1-4-13(18-11(3)16-10(2)17-18)14(15)12-8-6-5-7-9-12/h5-9,13-14H,4,15H2,1-3H3
InChIKeyYNKXQCHMYRAIFC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.55
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine (PubChem CID 61345712) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine
PubChem CID61345712
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine
SMILESCCC(C(N)c1ccccc1)n1nc(C)nc1C
InChIInChI=1S/C14H20N4/c1-4-13(18-11(3)16-10(2)17-18)14(15)12-8-6-5-7-9-12/h5-9,13-14H,4,15H2,1-3H3
InChIKeyYNKXQCHMYRAIFC-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 61346525
1-phenyl-2-(4-propan-2-ylpiperazin-1-yl)butan-1-amine
CID 43585198
2-(2-methylpyrrolidin-1-yl)-1-phenylbutan-1-amine
CID 54882608
(1S,2R)-1-phenylbutane-1,2-diamine
CID 10702186
1-(3-bromophenyl)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-amine
CID 55018433
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(4-methylphenyl)ethanamine
CID 55016647
(3,5-dimethyl-1,2,4-triazol-1-yl) 2-benzoylbutanoate
CID 174300247
2-phenoxy-1-phenylbutan-1-amine
CID 43211594
2-[4-(cyclopropylmethyl)piperazin-1-yl]-1-phenylbutan-1-amine
CID 61441577
1-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-amine
CID 65041016
2-methoxy-1-phenylbutan-1-amine
CID 43211581
2-methyl-1-phenylpropan-1-amine;1-phenylpropan-1-amine
CID 159334217

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine (CID 61345712) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine is CCC(C(N)c1ccccc1)n1nc(C)nc1C.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine?
The InChIKey is YNKXQCHMYRAIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-4-13(18-11(3)16-10(2)17-18)14(15)12-8-6-5-7-9-12/h5-9,13-14H,4,15H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-phenylbutan-1-amine is sourced from PubChem (CID 61345712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).