4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine

C16H21F3N6S — CID 162548895

IUPAC4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine
SMILESCC(C)N(c1ccc(/N=N/c2ncc[nH]2)c(NSC(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H21F3N6S/c1-10(2)25(11(3)4)12-5-6-13(22-23-15-20-7-8-21-15)14(9-12)24-26-16(17,18)19/h5-11,24H,1-4H3,(H,20,21)/b23-22+
InChIKeyDQPBXWMFFWZYQW-GHVJWSGMSA-N
MW386.45 g/mol
LogP6.03
Rot. Bonds7

About 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine

4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine (PubChem CID 162548895) has the molecular formula C16H21F3N6S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine
PubChem CID162548895
Molecular FormulaC16H21F3N6S
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine
SMILESCC(C)N(c1ccc(/N=N/c2ncc[nH]2)c(NSC(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H21F3N6S/c1-10(2)25(11(3)4)12-5-6-13(22-23-15-20-7-8-21-15)14(9-12)24-26-16(17,18)19/h5-11,24H,1-4H3,(H,20,21)/b23-22+
InChIKeyDQPBXWMFFWZYQW-GHVJWSGMSA-N
XLogP6.03
TPSA68.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1H-imidazol-2-yl)diazene;hydrochloride
CID 141477390
4-[[4,6-bis[(2-methylphenyl)sulfanyl]-1,3,5-triazin-2-yl]diazenyl]-1-N,1-N-diethyl-3-N-(trifluoromethylperoxysulfanyl)benzene-1,3-diamine
CID 20823496
N,N-di(propan-2-yl)-4-(trifluoromethyl)aniline
CID 146165674
bis(1H-imidazol-2-yl)diazene;propane;quinoline;hydrochloride
CID 174665696
N'-(1H-imidazol-2-yl)ethanimidamide
CID 142107184
N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650745
N'-(1H-imidazol-2-yl)-N,N-dimethylmethanimidamide
CID 54387791
N,N-bis(1H-imidazol-2-ylmethyl)propan-2-amine
CID 59825984
N-[(1R)-1-(1H-imidazol-2-yl)ethyl]-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 154764249
tetrasodium;5-[[4-[3-tert-butyl-4-cyano-5-[[4-[di(propan-2-yl)amino]-2-[(3,5-disulfonatophenoxy)methylamino]phenyl]diazenyl]pyrazol-1-yl]-3,5-dichloroanilino]methoxy]benzene-1,3-disulfonate
CID 18335331
4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylaniline
CID 59708985
N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine
CID 54567793

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine?
The IUPAC name of 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine (CID 162548895) is 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine.
What is the SMILES notation for 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine?
The canonical SMILES for 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine is CC(C)N(c1ccc(/N=N/c2ncc[nH]2)c(NSC(F)(F)F)c1)C(C)C.
What is the InChIKey of 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine?
The InChIKey is DQPBXWMFFWZYQW-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H21F3N6S/c1-10(2)25(11(3)4)12-5-6-13(22-23-15-20-7-8-21-15)14(9-12)24-26-16(17,18)19/h5-11,24H,1-4H3,(H,20,21)/b23-22+.
What are the key properties of 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine?
4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine has a molecular weight of 386.45 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yldiazenyl)-1-N,1-N-di(propan-2-yl)-3-N-(trifluoromethylsulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 162548895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).