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

C10H11ClFN5 — CID 114124749

IUPAC4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine
SMILESCn1cnc(CNc2cc(F)c(Cl)cc2N)n1
InChIInChI=1S/C10H11ClFN5/c1-17-5-15-10(16-17)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,5,14H,4,13H2,1H3
InChIKeyGWAVCFQQLYBWSQ-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.80
Rot. Bonds3

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

4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine (PubChem CID 114124749) has the molecular formula C10H11ClFN5 and a molecular weight of 255.68 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine
PubChem CID114124749
Molecular FormulaC10H11ClFN5
Molecular Weight255.68 g/mol
Exact Mass255.07
IUPAC Name4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine
SMILESCn1cnc(CNc2cc(F)c(Cl)cc2N)n1
InChIInChI=1S/C10H11ClFN5/c1-17-5-15-10(16-17)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,5,14H,4,13H2,1H3
InChIKeyGWAVCFQQLYBWSQ-UHFFFAOYSA-N
XLogP1.80
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7267326
(4-Chloro-phenyl)-(4-phenyl-4H-[1,2,4]triazol-3-ylmethyl)-amine
CID 647369
N-(4-chloro-3-fluoro-phenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide
CID 46198991
5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
CID 5019940
N-(5-chloro-2-fluorophenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 46696637
N-{2-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
CID 72855212
N-(4-chloro-2-fluorophenyl)-3-(3-ethyl-4H-1,2,4-triazol-4-yl)-1-pyrrolidinecarboxamide
CID 91914767
N-(3-chloro-4-fluorophenyl)-3-(3-ethyl-4H-1,2,4-triazol-4-yl)-1-pyrrolidinecarboxamide
CID 91914768
4-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
CID 84665790
[4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 52416429
1-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 56721295
5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 71880728

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine (CID 114124749) is 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine is Cn1cnc(CNc2cc(F)c(Cl)cc2N)n1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is GWAVCFQQLYBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN5/c1-17-5-15-10(16-17)4-14-9-3-7(12)6(11)2-8(9)13/h2-3,5,14H,4,13H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 255.68 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).