2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

C13H18N4 — CID 63069997

IUPAC2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccccc1-n1cncn1
InChIInChI=1S/C13H18N4/c1-11(2)7-14-8-12-5-3-4-6-13(12)17-10-15-9-16-17/h3-6,9-11,14H,7-8H2,1-2H3
InChIKeyXSKNQVIKWLFNQC-UHFFFAOYSA-N
MW230.32 g/mol
LogP2.01
Rot. Bonds5

About 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine

2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 63069997) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
PubChem CID63069997
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccccc1-n1cncn1
InChIInChI=1S/C13H18N4/c1-11(2)7-14-8-12-5-3-4-6-13(12)17-10-15-9-16-17/h3-6,9-11,14H,7-8H2,1-2H3
InChIKeyXSKNQVIKWLFNQC-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
N-methyl-1-[2-[(2-methylpropylamino)methyl]phenyl]pyrazole-3-carboxamide
CID 64781367
2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123541841
(1S)-1-[2-(1,2,4-triazol-1-yl)phenyl]ethanol
CID 63372128
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
4-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiadiazole-5-carboxamide
CID 91783113
(2R)-2-naphthalen-2-yloxy-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 97136134
3-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]furan-2-carboxamide
CID 56756653
2-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 63059430
2-methyl-N-[[5-(1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623354
1-[3-(2-methylprop-2-enoxy)phenyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
CID 46994456
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
CID 95135165

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine (CID 63069997) is 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is CC(C)CNCc1ccccc1-n1cncn1.
What is the InChIKey of 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is XSKNQVIKWLFNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11(2)7-14-8-12-5-3-4-6-13(12)17-10-15-9-16-17/h3-6,9-11,14H,7-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 230.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63069997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).