N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine

C14H18N4 — CID 107447494

IUPACN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESCc1ccc(-n2ncnc2CNC2CC2)c(C)c1
InChIInChI=1S/C14H18N4/c1-10-3-6-13(11(2)7-10)18-14(16-9-17-18)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3
InChIKeyMBMWODYMRFFKGY-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.14
Rot. Bonds4

About N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine

N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine (PubChem CID 107447494) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
PubChem CID107447494
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC NameN-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESCc1ccc(-n2ncnc2CNC2CC2)c(C)c1
InChIInChI=1S/C14H18N4/c1-10-3-6-13(11(2)7-10)18-14(16-9-17-18)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3
InChIKeyMBMWODYMRFFKGY-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 107447601
N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447493
N-[[2-(2-bromophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 107447528
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
CID 107447429
N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337
N-[[1-(4-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 62737024
1-[3-[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]pyrrolidin-2-one
CID 131909433
N-[[1-(4-fluoro-2-methylphenyl)-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 63866539
N-[[3-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62123320
N-[[1-(2,4-dimethylphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513057
N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107451270
N-[[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62123677

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine (CID 107447494) is N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine is Cc1ccc(-n2ncnc2CNC2CC2)c(C)c1.
What is the InChIKey of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The InChIKey is MBMWODYMRFFKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-10-3-6-13(11(2)7-10)18-14(16-9-17-18)8-15-12-4-5-12/h3,6-7,9,12,15H,4-5,8H2,1-2H3.
What are the key properties of N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine has a molecular weight of 242.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107447494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).