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

C14H9Cl4N5 — CID 85470402

IUPAC3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(Cl)c(Cl)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H9Cl4N5/c15-8-2-1-6(3-9(8)16)12-10(17)4-7(5-11(12)18)20-14-21-13(19)22-23-14/h1-5H,(H4,19,20,21,22,23)
InChIKeyDGVSDXWPVYLMBH-UHFFFAOYSA-N
MW389.07 g/mol
LogP5.41
Rot. Bonds3

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

3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470402) has the molecular formula C14H9Cl4N5 and a molecular weight of 389.07 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470402
Molecular FormulaC14H9Cl4N5
Molecular Weight389.07 g/mol
Exact Mass386.96
IUPAC Name3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(Cl)c(Cl)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H9Cl4N5/c15-8-2-1-6(3-9(8)16)12-10(17)4-7(5-11(12)18)20-14-21-13(19)22-23-14/h1-5H,(H4,19,20,21,22,23)
InChIKeyDGVSDXWPVYLMBH-UHFFFAOYSA-N
XLogP5.41
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.07
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(3,5-dichloro-4-pyridin-4-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472516
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzonitrile
CID 85470335
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]benzenesulfonamide
CID 90391408
3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472520
3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470629
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 160942842
tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
CID 90391700
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
CID 134470786
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470402) is 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(Cl)c(Cl)c3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DGVSDXWPVYLMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl4N5/c15-8-2-1-6(3-9(8)16)12-10(17)4-7(5-11(12)18)20-14-21-13(19)22-23-14/h1-5H,(H4,19,20,21,22,23).
What are the key properties of 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 389.07 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).