2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine

C18H21N7O — CID 167157728

IUPAC2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2n[nH]c(-c3ccc(OCCNC)cc3)n2)ccc1N
InChIInChI=1S/C18H21N7O/c1-21-8-9-26-15-5-2-12(3-6-15)17-23-18(25-24-17)22-14-4-7-16(20)13(10-14)11-19/h2-7,10-11,19,21H,8-9,20H2,1H3,(H2,22,23,24,25)/b19-11+
InChIKeyVAWHSFNSXYGFES-YBFXNURJSA-N
MW351.41 g/mol
LogP2.39
Rot. Bonds8

About 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine (PubChem CID 167157728) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
PubChem CID167157728
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2n[nH]c(-c3ccc(OCCNC)cc3)n2)ccc1N
InChIInChI=1S/C18H21N7O/c1-21-8-9-26-15-5-2-12(3-6-15)17-23-18(25-24-17)22-14-4-7-16(20)13(10-14)11-19/h2-7,10-11,19,21H,8-9,20H2,1H3,(H2,22,23,24,25)/b19-11+
InChIKeyVAWHSFNSXYGFES-YBFXNURJSA-N
XLogP2.39
TPSA124.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
CID 167157721
3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
CID 131745067
2-methanimidoyl-4-methoxyaniline
CID 91224663
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128189
2-methanimidoyl-4-N-(5-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine;molecular hydrogen
CID 143370621
2-methanimidoyl-4-N-(3-pyridin-3-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 131967725
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 144945034
5-[3-(fluoromethyl)phenyl]-N-(4-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 118135330
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
N-(3,5-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476287

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine (CID 167157728) is 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2n[nH]c(-c3ccc(OCCNC)cc3)n2)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine?
The InChIKey is VAWHSFNSXYGFES-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N7O/c1-21-8-9-26-15-5-2-12(3-6-15)17-23-18(25-24-17)22-14-4-7-16(20)13(10-14)11-19/h2-7,10-11,19,21H,8-9,20H2,1H3,(H2,22,23,24,25)/b19-11+.
What are the key properties of 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine has a molecular weight of 351.41 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 167157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).