4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile

C13H12N6 — CID 107789410

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCc1nnc(CNc2ccc(C#N)c(C#N)c2)n1C
InChIInChI=1S/C13H12N6/c1-9-17-18-13(19(9)2)8-16-12-4-3-10(6-14)11(5-12)7-15/h3-5,16H,8H2,1-2H3
InChIKeyAROPLQFCZSKFSX-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.48
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107789410) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107789410
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCc1nnc(CNc2ccc(C#N)c(C#N)c2)n1C
InChIInChI=1S/C13H12N6/c1-9-17-18-13(19(9)2)8-16-12-4-3-10(6-14)11(5-12)7-15/h3-5,16H,8H2,1-2H3
InChIKeyAROPLQFCZSKFSX-UHFFFAOYSA-N
XLogP1.48
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789172
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
CID 43524723
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
CID 54965119

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile (CID 107789410) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile is Cc1nnc(CNc2ccc(C#N)c(C#N)c2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is AROPLQFCZSKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-9-17-18-13(19(9)2)8-16-12-4-3-10(6-14)11(5-12)7-15/h3-5,16H,8H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 252.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).