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

C16H12Cl2F3N5 — CID 78318170

IUPAC5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESFC(F)(F)c1cccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C16H12Cl2F3N5/c17-11-5-12(18)7-13(6-11)23-15-24-14(25-26-15)22-8-9-2-1-3-10(4-9)16(19,20)21/h1-7H,8H2,(H3,22,23,24,25,26)
InChIKeyKSSBJVLKJFWZKS-UHFFFAOYSA-N
MW402.21 g/mol
LogP5.49
Rot. Bonds5

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

5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 78318170) has the molecular formula C16H12Cl2F3N5 and a molecular weight of 402.21 g/mol. Its IUPAC name is 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID78318170
Molecular FormulaC16H12Cl2F3N5
Molecular Weight402.21 g/mol
Exact Mass401.04
IUPAC Name5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESFC(F)(F)c1cccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C16H12Cl2F3N5/c17-11-5-12(18)7-13(6-11)23-15-24-14(25-26-15)22-8-9-2-1-3-10(4-9)16(19,20)21/h1-7H,8H2,(H3,22,23,24,25,26)
InChIKeyKSSBJVLKJFWZKS-UHFFFAOYSA-N
XLogP5.49
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 78318170) is 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is FC(F)(F)c1cccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)c1.
What is the InChIKey of 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KSSBJVLKJFWZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N5/c17-11-5-12(18)7-13(6-11)23-15-24-14(25-26-15)22-8-9-2-1-3-10(4-9)16(19,20)21/h1-7H,8H2,(H3,22,23,24,25,26).
What are the key properties of 5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dichlorophenyl)-3-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 402.21 g/mol, XLogP of 5.49, 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-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 78318170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).