2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

C10H11ClN4 — CID 104834874

IUPAC2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2cccc(Cl)c2N)n1
InChIInChI=1S/C10H11ClN4/c1-6-13-7(2)15(14-6)9-5-3-4-8(11)10(9)12/h3-5H,12H2,1-2H3
InChIKeySXYKGSZIVRNFMK-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.12
Rot. Bonds1

About 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline

2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (PubChem CID 104834874) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
PubChem CID104834874
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
SMILESCc1nc(C)n(-c2cccc(Cl)c2N)n1
InChIInChI=1S/C10H11ClN4/c1-6-13-7(2)15(14-6)9-5-3-4-8(11)10(9)12/h3-5H,12H2,1-2H3
InChIKeySXYKGSZIVRNFMK-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 63815206
2-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 107116905
N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 61348078
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyridine
CID 63588052
[2-bromo-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methanamine
CID 114879815
[1-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482823
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 78937602
6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine
CID 106948534
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylaniline
CID 115550785
2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 81038986
2-[1-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667867
3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
CID 63747300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline (CID 104834874) is 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is Cc1nc(C)n(-c2cccc(Cl)c2N)n1.
What is the InChIKey of 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is SXYKGSZIVRNFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c1-6-13-7(2)15(14-6)9-5-3-4-8(11)10(9)12/h3-5H,12H2,1-2H3.
What are the key properties of 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline?
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 222.68 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 104834874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).