2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine

C17H16ClFN6O — CID 166883920

IUPAC2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3cc(OC)ccc3F)nn2C)c1Cl
InChIInChI=1S/C17H16ClFN6O/c1-25-17(22-14-6-5-13(21)11(8-20)15(14)18)23-16(24-25)10-7-9(26-2)3-4-12(10)19/h3-8,20H,21H2,1-2H3,(H,22,23,24)/b20-8+
InChIKeyJPZXCTMRLOUSFY-DNTJNYDQSA-N
MW374.81 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine

2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine (PubChem CID 166883920) has the molecular formula C17H16ClFN6O and a molecular weight of 374.81 g/mol. Its IUPAC name is 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
PubChem CID166883920
Molecular FormulaC17H16ClFN6O
Molecular Weight374.81 g/mol
Exact Mass374.11
IUPAC Name2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1c(N)ccc(Nc2nc(-c3cc(OC)ccc3F)nn2C)c1Cl
InChIInChI=1S/C17H16ClFN6O/c1-25-17(22-14-6-5-13(21)11(8-20)15(14)18)23-16(24-25)10-7-9(26-2)3-4-12(10)19/h3-8,20H,21H2,1-2H3,(H,22,23,24)/b20-8+
InChIKeyJPZXCTMRLOUSFY-DNTJNYDQSA-N
XLogP3.61
TPSA101.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine (CID 166883920) is 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine is [H]/N=C/c1c(N)ccc(Nc2nc(-c3cc(OC)ccc3F)nn2C)c1Cl.
What is the InChIKey of 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
The InChIKey is JPZXCTMRLOUSFY-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H16ClFN6O/c1-25-17(22-14-6-5-13(21)11(8-20)15(14)18)23-16(24-25)10-7-9(26-2)3-4-12(10)19/h3-8,20H,21H2,1-2H3,(H,22,23,24)/b20-8+.
What are the key properties of 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine?
2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine has a molecular weight of 374.81 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-[5-(2-fluoro-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-3-methanimidoylbenzene-1,4-diamine is sourced from PubChem (CID 166883920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).