2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

C28H26F3N7OS — CID 162752984

IUPAC2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)n(C)n2)cc1
InChIInChI=1S/C28H26F3N7OS/c1-17(2)22-6-4-5-7-23(22)34-27(40)36-32-16-18-8-10-19(11-9-18)24-35-25(38(3)37-24)26(39)33-21-14-12-20(13-15-21)28(29,30)31/h4-17H,1-3H3,(H,33,39)(H2,34,36,40)/b32-16+
InChIKeyIGMWAAMXYVUPRL-KPGMTVGESA-N
MW565.63 g/mol
LogP6.20
Rot. Bonds7

About 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 162752984) has the molecular formula C28H26F3N7OS and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID162752984
Molecular FormulaC28H26F3N7OS
Molecular Weight565.63 g/mol
Exact Mass565.19
IUPAC Name2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)N/N=C/c1ccc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)n(C)n2)cc1
InChIInChI=1S/C28H26F3N7OS/c1-17(2)22-6-4-5-7-23(22)34-27(40)36-32-16-18-8-10-19(11-9-18)24-35-25(38(3)37-24)26(39)33-21-14-12-20(13-15-21)28(29,30)31/h4-17H,1-3H3,(H,33,39)(H2,34,36,40)/b32-16+
InChIKeyIGMWAAMXYVUPRL-KPGMTVGESA-N
XLogP6.20
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 175715285
1-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 163204492
1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide
CID 162752993
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465478
methanethioamide;2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465477
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 156901626
N-(2-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 84553338
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
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CID 142606633

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 162752984) is 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is CC(C)c1ccccc1NC(=S)N/N=C/c1ccc(-c2nc(C(=O)Nc3ccc(C(F)(F)F)cc3)n(C)n2)cc1.
What is the InChIKey of 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IGMWAAMXYVUPRL-KPGMTVGESA-N. The full InChI is InChI=1S/C28H26F3N7OS/c1-17(2)22-6-4-5-7-23(22)34-27(40)36-32-16-18-8-10-19(11-9-18)24-35-25(38(3)37-24)26(39)33-21-14-12-20(13-15-21)28(29,30)31/h4-17H,1-3H3,(H,33,39)(H2,34,36,40)/b32-16+.
What are the key properties of 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162752984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).