5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline

C12H15ClN4 — CID 115379558

IUPAC5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline
SMILESCc1ccc(-n2cnnc2CCl)cc1N(C)C
InChIInChI=1S/C12H15ClN4/c1-9-4-5-10(6-11(9)16(2)3)17-8-14-15-12(17)7-13/h4-6,8H,7H2,1-3H3
InChIKeyLAMIJVJSCXZEDL-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.38
Rot. Bonds3

About 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline

5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline (PubChem CID 115379558) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline.

Molecular Properties

Compound Name5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline
PubChem CID115379558
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline
SMILESCc1ccc(-n2cnnc2CCl)cc1N(C)C
InChIInChI=1S/C12H15ClN4/c1-9-4-5-10(6-11(9)16(2)3)17-8-14-15-12(17)7-13/h4-6,8H,7H2,1-3H3
InChIKeyLAMIJVJSCXZEDL-UHFFFAOYSA-N
XLogP2.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethyl-1,2,4-triazol-4-yl)-2-methylaniline
CID 82512361
4-(3-bromo-2-methylphenyl)-3-(chloromethyl)-1,2,4-triazole
CID 107640401
N-[5-chloro-2-(dimethylamino)phenyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55504143
2-[1-[3-(dimethylamino)-4-methylphenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378966
[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 139034447
3-(chloromethyl)-4-(2,4-dibromo-5-methoxyphenyl)-1,2,4-triazole
CID 103417220
4-(2-chloro-5-iodophenyl)-3-(chloromethyl)-1,2,4-triazole
CID 130499673
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
[4-(4-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 107617996
N-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 56712267
2-chloro-5-(3-methyl-1,2,4-triazol-4-yl)aniline
CID 82512480
N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 72716180

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline?
The IUPAC name of 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline (CID 115379558) is 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline.
What is the SMILES notation for 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline?
The canonical SMILES for 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline is Cc1ccc(-n2cnnc2CCl)cc1N(C)C.
What is the InChIKey of 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline?
The InChIKey is LAMIJVJSCXZEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9-4-5-10(6-11(9)16(2)3)17-8-14-15-12(17)7-13/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline?
5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline has a molecular weight of 250.73 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)-1,2,4-triazol-4-yl]-N,N,2-trimethylaniline is sourced from PubChem (CID 115379558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).