1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile

C14H15N5 — CID 55157728

IUPAC1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(CNC2CC2)ccc1-n1cnc(C#N)n1
InChIInChI=1S/C14H15N5/c1-10-6-11(8-16-12-3-4-12)2-5-13(10)19-9-17-14(7-15)18-19/h2,5-6,9,12,16H,3-4,8H2,1H3
InChIKeyUBCRMTDESVYBCI-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.70
Rot. Bonds4

About 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile

1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 55157728) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID55157728
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(CNC2CC2)ccc1-n1cnc(C#N)n1
InChIInChI=1S/C14H15N5/c1-10-6-11(8-16-12-3-4-12)2-5-13(10)19-9-17-14(7-15)18-19/h2,5-6,9,12,16H,3-4,8H2,1H3
InChIKeyUBCRMTDESVYBCI-UHFFFAOYSA-N
XLogP1.70
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 81150212
1-[5-[(cyclopropylamino)methyl]-3-methyl-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80635344
N-[[3-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62123320
N-[[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62123677
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62932457
1-[2-chloro-4-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 115944874
N-[[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 105406417
[4-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-6-methylmorpholin-2-yl]methanol
CID 102933693
N-[[3-methyl-4-(4-propylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 63552895
N-[[4-(2,3-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62125029
1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165022
1-[5-(methylaminomethyl)-2-pyridinyl]-1,2,4-triazole-3-carbonitrile
CID 80635415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile (CID 55157728) is 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile is Cc1cc(CNC2CC2)ccc1-n1cnc(C#N)n1.
What is the InChIKey of 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is UBCRMTDESVYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c1-10-6-11(8-16-12-3-4-12)2-5-13(10)19-9-17-14(7-15)18-19/h2,5-6,9,12,16H,3-4,8H2,1H3.
What are the key properties of 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile?
1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 253.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(cyclopropylamino)methyl]-2-methylphenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 55157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).