N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

C13H18N4 — CID 65360196

IUPACN-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1)c1ncn[nH]1
InChIInChI=1S/C13H18N4/c1-3-7-14-12(13-15-9-16-17-13)11-6-4-5-10(2)8-11/h4-6,8-9,12,14H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyLZMNEUYWGVQBKG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.20
Rot. Bonds5

About N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 65360196) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID65360196
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C)c1)c1ncn[nH]1
InChIInChI=1S/C13H18N4/c1-3-7-14-12(13-15-9-16-17-13)11-6-4-5-10(2)8-11/h4-6,8-9,12,14H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyLZMNEUYWGVQBKG-UHFFFAOYSA-N
XLogP2.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
N-[(3-cyclopropyloxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 114521795
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360258
N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-[(3-methylphenyl)-pyrazin-2-ylmethyl]propan-1-amine
CID 60819603
N-[2-(2,5-dimethylphenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360249
N-[(2-methoxy-3-pyridinyl)-(3-methylphenyl)methyl]propan-1-amine
CID 105090915
N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79988912
N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783
N-[(3-fluoro-5-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 79704367

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 65360196) is N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1cccc(C)c1)c1ncn[nH]1.
What is the InChIKey of N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is LZMNEUYWGVQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-7-14-12(13-15-9-16-17-13)11-6-4-5-10(2)8-11/h4-6,8-9,12,14H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 65360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).