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

C16H16Cl2N6S — CID 134470629

IUPAC3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)Sc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2N6S/c1-24(2)25-11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23)
InChIKeySCFCCBXBUWWCRG-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.67
Rot. Bonds5

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

3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 134470629) has the molecular formula C16H16Cl2N6S and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID134470629
Molecular FormulaC16H16Cl2N6S
Molecular Weight395.32 g/mol
Exact Mass394.05
IUPAC Name3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCN(C)Sc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2N6S/c1-24(2)25-11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23)
InChIKeySCFCCBXBUWWCRG-UHFFFAOYSA-N
XLogP4.67
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[3,5-dichloro-4-(3,4-dichlorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 85470402
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
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
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 85469997
tert-butyl N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]carbamate
CID 90391700
3-N-(3,5-dichloro-4-pyrimidin-5-ylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 85472520
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-2-methylbutan-1-ol
CID 134470786
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
3-N-[3,5-dichloro-4-[3-fluoro-4-(methylsulfonylmethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 160942842

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 134470629) is 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is CN(C)Sc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1.
What is the InChIKey of 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SCFCCBXBUWWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6S/c1-24(2)25-11-5-3-9(4-6-11)14-12(17)7-10(8-13(14)18)20-16-21-15(19)22-23-16/h3-8H,1-2H3,(H4,19,20,21,22,23).
What are the key properties of 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 395.32 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[4-(dimethylaminosulfanyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 134470629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).