3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

C13H18N4 — CID 115037927

IUPAC3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCc1ccc(C(CCN)c2ncnn2C)cc1
InChIInChI=1S/C13H18N4/c1-10-3-5-11(6-4-10)12(7-8-14)13-15-9-16-17(13)2/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyMYUXITPIMWUQEE-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.60
Rot. Bonds4

About 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine

3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 115037927) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID115037927
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCc1ccc(C(CCN)c2ncnn2C)cc1
InChIInChI=1S/C13H18N4/c1-10-3-5-11(6-4-10)12(7-8-14)13-15-9-16-17(13)2/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyMYUXITPIMWUQEE-UHFFFAOYSA-N
XLogP1.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-3-(1,3-thiazol-2-yl)propan-1-amine
CID 115039140
3-(4-bromophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 115053222
(2R)-2-amino-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 90284000
1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 45490077
1-(2-methyl-1,2,4-triazol-3-yl)ethanamine;hydrochloride
CID 75493804
3-(5-chlorothiophen-2-yl)-3-(4-methylphenyl)propan-1-amine
CID 82091891
3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195552
1-methyl-5-[1-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butyl]-1,2,4-triazole
CID 143338459
2-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]ethanamine
CID 62694910
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 79472097
2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-(4-methylphenyl)ethanol
CID 111512497

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine (CID 115037927) is 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is Cc1ccc(C(CCN)c2ncnn2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is MYUXITPIMWUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10-3-5-11(6-4-10)12(7-8-14)13-15-9-16-17(13)2/h3-6,9,12H,7-8,14H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine?
3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 115037927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).