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

C11H12Cl2N4 — CID 43524673

IUPAC2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C11H12Cl2N4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3
InChIKeyPMQAELNLIADIJB-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.04
Rot. Bonds3

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

2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 43524673) has the molecular formula C11H12Cl2N4 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID43524673
Molecular FormulaC11H12Cl2N4
Molecular Weight271.15 g/mol
Exact Mass270.04
IUPAC Name2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1nnc(CNc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C11H12Cl2N4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3
InChIKeyPMQAELNLIADIJB-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 43524804
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
2,4-dichloro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107042005
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 43524673) is 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1nnc(CNc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is PMQAELNLIADIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(12)5-9(10)13/h3-5,14H,6H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline?
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 271.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 43524673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).