4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine

C21H19N7 — CID 166551442

IUPAC4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine
SMILES[H]/N=C(\c1ccncc1)c1ccc(Nc2cccc(Cn3cncn3)c2)cc1N
InChIInChI=1S/C21H19N7/c22-20-11-18(4-5-19(20)21(23)16-6-8-24-9-7-16)27-17-3-1-2-15(10-17)12-28-14-25-13-26-28/h1-11,13-14,23,27H,12,22H2/b23-21+
InChIKeyCBIODIVSSBMWKU-XTQSDGFTSA-N
MW369.43 g/mol
LogP3.46
Rot. Bonds6

About 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine

4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine (PubChem CID 166551442) has the molecular formula C21H19N7 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine
PubChem CID166551442
Molecular FormulaC21H19N7
Molecular Weight369.43 g/mol
Exact Mass369.17
IUPAC Name4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine
SMILES[H]/N=C(\c1ccncc1)c1ccc(Nc2cccc(Cn3cncn3)c2)cc1N
InChIInChI=1S/C21H19N7/c22-20-11-18(4-5-19(20)21(23)16-6-8-24-9-7-16)27-17-3-1-2-15(10-17)12-28-14-25-13-26-28/h1-11,13-14,23,27H,12,22H2/b23-21+
InChIKeyCBIODIVSSBMWKU-XTQSDGFTSA-N
XLogP3.46
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide
CID 166551441
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
CID 79024231
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2-[4-(thiophen-2-ylsulfonylamino)phenyl]-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55814190
4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline
CID 169383917
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206

Frequently Asked Questions

What is the IUPAC name of 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine (CID 166551442) is 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine is [H]/N=C(\c1ccncc1)c1ccc(Nc2cccc(Cn3cncn3)c2)cc1N.
What is the InChIKey of 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine?
The InChIKey is CBIODIVSSBMWKU-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H19N7/c22-20-11-18(4-5-19(20)21(23)16-6-8-24-9-7-16)27-17-3-1-2-15(10-17)12-28-14-25-13-26-28/h1-11,13-14,23,27H,12,22H2/b23-21+.
What are the key properties of 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine?
4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine has a molecular weight of 369.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 166551442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).