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

C13H18N4 — CID 65360144

IUPACN-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1ccccc1C
InChIInChI=1S/C13H18N4/c1-3-8-14-12(13-15-9-16-17-13)11-7-5-4-6-10(11)2/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyZEIJSDJWHJCXNX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.20
Rot. Bonds5

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

N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 65360144) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID65360144
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1ccccc1C
InChIInChI=1S/C13H18N4/c1-3-8-14-12(13-15-9-16-17-13)11-7-5-4-6-10(11)2/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyZEIJSDJWHJCXNX-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

[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]hydrazine
CID 105230315
N-[(2-methoxy-3,4-dimethylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 103433605
N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783
4-methyl-3-[propylamino(1H-1,2,4-triazol-5-yl)methyl]pyridin-2-amine
CID 65360572
N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79988912
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79743288
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
N-[(4-bromo-3-methylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794619
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 65360144) is N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)c1ccccc1C.
What is the InChIKey of N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is ZEIJSDJWHJCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-8-14-12(13-15-9-16-17-13)11-7-5-4-6-10(11)2/h4-7,9,12,14H,3,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(2-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-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 65360144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).