3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C15H12Cl3N5O — CID 155532157

IUPAC3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C15H12Cl3N5O/c16-8-4-5-13(11(18)6-8)24-12-3-1-2-10(17)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyKYWPENASONRUCU-UHFFFAOYSA-N
MW384.65 g/mol
LogP4.75
Rot. Bonds5

About 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 155532157) has the molecular formula C15H12Cl3N5O and a molecular weight of 384.65 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID155532157
Molecular FormulaC15H12Cl3N5O
Molecular Weight384.65 g/mol
Exact Mass383.01
IUPAC Name3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C15H12Cl3N5O/c16-8-4-5-13(11(18)6-8)24-12-3-1-2-10(17)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23)
InChIKeyKYWPENASONRUCU-UHFFFAOYSA-N
XLogP4.75
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 155532157) is 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KYWPENASONRUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N5O/c16-8-4-5-13(11(18)6-8)24-12-3-1-2-10(17)9(12)7-20-15-21-14(19)22-23-15/h1-6H,7H2,(H4,19,20,21,22,23).
What are the key properties of 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 384.65 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2,4-dichlorophenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 155532157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).