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

C11H14ClN5 — CID 62118997

IUPAC3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)c1nncn1C
InChIInChI=1S/C11H14ClN5/c1-7(11-16-14-6-17(11)2)15-10-8(12)4-3-5-9(10)13/h3-7,15H,13H2,1-2H3
InChIKeyFXSSOKXRVYUSPY-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.22
Rot. Bonds3

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

3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 62118997) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID62118997
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)c1nncn1C
InChIInChI=1S/C11H14ClN5/c1-7(11-16-14-6-17(11)2)15-10-8(12)4-3-5-9(10)13/h3-7,15H,13H2,1-2H3
InChIKeyFXSSOKXRVYUSPY-UHFFFAOYSA-N
XLogP2.22
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (CID 62118997) is 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is CC(Nc1c(N)cccc1Cl)c1nncn1C.
What is the InChIKey of 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is FXSSOKXRVYUSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c1-7(11-16-14-6-17(11)2)15-10-8(12)4-3-5-9(10)13/h3-7,15H,13H2,1-2H3.
What are the key properties of 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 251.72 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 62118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).