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

C11H14ClN5 — CID 80680586

IUPAC4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCn1cnc(CCNc2ccc(Cl)cc2N)n1
InChIInChI=1S/C11H14ClN5/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12)6-9(10)13/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyOISISMSBQQFASC-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.71
Rot. Bonds4

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

4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 80680586) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID80680586
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCn1cnc(CCNc2ccc(Cl)cc2N)n1
InChIInChI=1S/C11H14ClN5/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12)6-9(10)13/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyOISISMSBQQFASC-UHFFFAOYSA-N
XLogP1.71
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.71
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

methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
4-chloro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 28902081
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
6-hydrazinyl-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 80926867
6-chloro-4-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,5-diamine
CID 80681526
2-amino-4,6-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 80684988

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (CID 80680586) is 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is Cn1cnc(CCNc2ccc(Cl)cc2N)n1.
What is the InChIKey of 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is OISISMSBQQFASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c1-17-7-15-11(16-17)4-5-14-10-3-2-8(12)6-9(10)13/h2-3,6-7,14H,4-5,13H2,1H3.
What are the key properties of 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 251.72 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 80680586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).