1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

C13H16Cl2N4 — CID 71999746

IUPAC1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
SMILESCc1nnc(CN(C)Cc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C13H16Cl2N4/c1-9-16-17-13(19(9)3)8-18(2)7-10-6-11(14)4-5-12(10)15/h4-6H,7-8H2,1-3H3
InChIKeyKHICLTWEYSUPMQ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.06
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine (PubChem CID 71999746) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
PubChem CID71999746
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine
SMILESCc1nnc(CN(C)Cc2cc(Cl)ccc2Cl)n1C
InChIInChI=1S/C13H16Cl2N4/c1-9-16-17-13(19(9)3)8-18(2)7-10-6-11(14)4-5-12(10)15/h4-6H,7-8H2,1-3H3
InChIKeyKHICLTWEYSUPMQ-UHFFFAOYSA-N
XLogP3.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine (CID 71999746) is 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine is Cc1nnc(CN(C)Cc2cc(Cl)ccc2Cl)n1C.
What is the InChIKey of 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
The InChIKey is KHICLTWEYSUPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9-16-17-13(19(9)3)8-18(2)7-10-6-11(14)4-5-12(10)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine?
1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine has a molecular weight of 299.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 71999746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).