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

C14H10Cl3N5 — CID 85470401

IUPAC3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10Cl3N5/c15-9-4-2-1-3-8(9)12-10(16)5-7(6-11(12)17)19-14-20-13(18)21-22-14/h1-6H,(H4,18,19,20,21,22)
InChIKeyBBCCFHJIGDFAEG-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.76
Rot. Bonds3

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

3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85470401) has the molecular formula C14H10Cl3N5 and a molecular weight of 354.63 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85470401
Molecular FormulaC14H10Cl3N5
Molecular Weight354.63 g/mol
Exact Mass353.00
IUPAC Name3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3Cl)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H10Cl3N5/c15-9-4-2-1-3-8(9)12-10(16)5-7(6-11(12)17)19-14-20-13(18)21-22-14/h1-6H,(H4,18,19,20,21,22)
InChIKeyBBCCFHJIGDFAEG-UHFFFAOYSA-N
XLogP4.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
N-(4-((2,4-dichlorobenzyl)amino)benzyl)-1H-1,2,4-triazol-5-amine
CID 851510
2,6-dichloro-4-(5-(4-(trifluoromethyl)benzylamino)-1H-1,2,4-triazol-3-ylamino)benzonitrile
CID 78318114
5-N-(3,5-dichlorophenyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 78318169
N*3*-(3,5-Dichloro-phenyl)-N*5*-(3-trifluoromethyl-benzyl)-1H-[1,2,4]triazole-3,5-diamine
CID 78318170
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3-fluorophenyl]methanesulfonamide
CID 85469946
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-2-fluorophenyl]methanesulfonamide
CID 85470058
3-N-[4-[4-[(tert-butylamino)methyl]phenyl]-3-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470164
N3-(2,6-dichloro-2'-fluorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 118624777
3-N-[3,5-dichloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118624996
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625337
3-N-[3,5-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632466

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85470401) is 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccccc3Cl)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is BBCCFHJIGDFAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N5/c15-9-4-2-1-3-8(9)12-10(16)5-7(6-11(12)17)19-14-20-13(18)21-22-14/h1-6H,(H4,18,19,20,21,22).
What are the key properties of 3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 354.63 g/mol, XLogP of 4.76, 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-(2-chlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85470401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).