N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine

C16H24N4 — CID 65360790

IUPACN-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(C)cc(C)cc1C)c1ncn[nH]1
InChIInChI=1S/C16H24N4/c1-5-6-17-15(16-18-10-19-20-16)9-14-12(3)7-11(2)8-13(14)4/h7-8,10,15,17H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyQMSJUQKCVBIUOC-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.01
Rot. Bonds6

About N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine

N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine (PubChem CID 65360790) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
PubChem CID65360790
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(C)cc(C)cc1C)c1ncn[nH]1
InChIInChI=1S/C16H24N4/c1-5-6-17-15(16-18-10-19-20-16)9-14-12(3)7-11(2)8-13(14)4/h7-8,10,15,17H,5-6,9H2,1-4H3,(H,18,19,20)
InChIKeyQMSJUQKCVBIUOC-UHFFFAOYSA-N
XLogP3.01
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 65360079
N-[2-(2,5-dimethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360249
N-[2-(4-fluoro-2-methylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 114347986
2-(2,5-dimethylphenyl)-N-ethyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65360450
N-[2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360582
N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793
N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 65360362
N-[2-(1-methyltriazol-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 107049488
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
3-[2-(propylamino)-2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 65360364
N-[1-(2,4-dimethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64621994
N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 115828885

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine (CID 65360790) is N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine is CCCNC(Cc1c(C)cc(C)cc1C)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The InChIKey is QMSJUQKCVBIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-5-6-17-15(16-18-10-19-20-16)9-14-12(3)7-11(2)8-13(14)4/h7-8,10,15,17H,5-6,9H2,1-4H3,(H,18,19,20).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine has a molecular weight of 272.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65360790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).