2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine

C17H17ClN6O — CID 167157721

IUPAC2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(OCC)cc3)n2)c1Cl
InChIInChI=1S/C17H17ClN6O/c1-2-25-11-5-3-10(4-6-11)16-22-17(24-23-16)21-14-8-7-13(20)12(9-19)15(14)18/h3-9,19H,2,20H2,1H3,(H2,21,22,23,24)/b19-9+
InChIKeyFTWKFROCUITQRT-DJKKODMXSA-N
MW356.82 g/mol
LogP3.85
Rot. Bonds6

About 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine

2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine (PubChem CID 167157721) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
PubChem CID167157721
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(OCC)cc3)n2)c1Cl
InChIInChI=1S/C17H17ClN6O/c1-2-25-11-5-3-10(4-6-11)16-22-17(24-23-16)21-14-8-7-13(20)12(9-19)15(14)18/h3-9,19H,2,20H2,1H3,(H2,21,22,23,24)/b19-9+
InChIKeyFTWKFROCUITQRT-DJKKODMXSA-N
XLogP3.85
TPSA112.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429224
1-(3-chloro-2-methylphenyl)-5-(4-ethoxyphenyl)-1H-1,2,4-triazole
CID 741904
5-[4-[(7-fluoro-3,4,7,8-tetrahydroquinolin-4-yl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 68249811
[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenyl] (Z)-3-amino-N-(1-aminoethenyl)prop-2-enimidate
CID 68252610
[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenyl] (Z)-3-amino-N-(1-methylsulfanylethenyl)prop-2-enimidate
CID 68252613
[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenyl] (E)-3-amino-N-(1-aminoethenyl)-3-methoxyprop-2-enimidate
CID 68252615
2-methyl-4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-4,5-dihydropyrimidin-6-amine
CID 123364005
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-6-methoxy-1,4-dihydropyrimidin-2-amine
CID 144231517
2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
CID 166883920
4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanyl-1,4-dihydropyrimidin-6-amine
CID 68249974
4-[4-[3-(2,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanyl-1,4-dihydropyrimidin-6-amine
CID 68249975
N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
CID 134485869

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine (CID 167157721) is 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine is [H]/N=C/c1c(N)ccc(Nc2n[nH]c(-c3ccc(OCC)cc3)n2)c1Cl.
What is the InChIKey of 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The InChIKey is FTWKFROCUITQRT-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17ClN6O/c1-2-25-11-5-3-10(4-6-11)16-22-17(24-23-16)21-14-8-7-13(20)12(9-19)15(14)18/h3-9,19H,2,20H2,1H3,(H2,21,22,23,24)/b19-9+.
What are the key properties of 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine has a molecular weight of 356.82 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine is sourced from PubChem (CID 167157721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).