5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C16H15Cl2N5 — CID 123450228

IUPAC5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C16H15Cl2N5/c1-10-2-4-11(5-3-10)9-19-15-21-16(23-22-15)20-14-7-12(17)6-13(18)8-14/h2-8H,9H2,1H3,(H3,19,20,21,22,23)
InChIKeyLHTPERAMQLYCEV-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.78
Rot. Bonds5

About 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 123450228) has the molecular formula C16H15Cl2N5 and a molecular weight of 348.24 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID123450228
Molecular FormulaC16H15Cl2N5
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C16H15Cl2N5/c1-10-2-4-11(5-3-10)9-19-15-21-16(23-22-15)20-14-7-12(17)6-13(18)8-14/h2-8H,9H2,1H3,(H3,19,20,21,22,23)
InChIKeyLHTPERAMQLYCEV-UHFFFAOYSA-N
XLogP4.78
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-(3,5-dichlorophenyl)-3-N-(furan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 78318898
2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
CID 78319024
N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide
CID 129018637
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917733
5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 129018651
3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 7325539
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891626
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
2-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 25211898
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-N-[(4-chlorophenyl)methyl]-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918009
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916401

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 123450228) is 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LHTPERAMQLYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5/c1-10-2-4-11(5-3-10)9-19-15-21-16(23-22-15)20-14-7-12(17)6-13(18)8-14/h2-8H,9H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 348.24 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 123450228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).