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

C27H31F2N7OS — CID 175715285

IUPACN-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)NN=Cc1ccc(-c2nc(C(=O)NC3CCC(F)(F)CC3)n(C)n2)cc1
InChIInChI=1S/C27H31F2N7OS/c1-17(2)21-6-4-5-7-22(21)32-26(38)34-30-16-18-8-10-19(11-9-18)23-33-24(36(3)35-23)25(37)31-20-12-14-27(28,29)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,37)(H2,32,34,38)
InChIKeyILPKLGPMHCJREW-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.23
Rot. Bonds7

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

N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 175715285) has the molecular formula C27H31F2N7OS and a molecular weight of 539.66 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID175715285
Molecular FormulaC27H31F2N7OS
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC NameN-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1NC(=S)NN=Cc1ccc(-c2nc(C(=O)NC3CCC(F)(F)CC3)n(C)n2)cc1
InChIInChI=1S/C27H31F2N7OS/c1-17(2)21-6-4-5-7-22(21)32-26(38)34-30-16-18-8-10-19(11-9-18)23-33-24(36(3)35-23)25(37)31-20-12-14-27(28,29)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,37)(H2,32,34,38)
InChIKeyILPKLGPMHCJREW-UHFFFAOYSA-N
XLogP5.23
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.23
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'}

Analyze N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 162752984
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
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-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
1-[(E)-[4-[1-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyrazol-3-yl]phenyl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 156901626
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1-[(E)-[1-methyl-3-[[4-(trifluoromethoxy)phenyl]iminomethyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 142606633
1-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[(2-propan-2-ylphenyl)carbamothioyl]urea
CID 89381975
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123636131
1-(2-propan-2-ylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenoxy]-1,3-benzothiazol-5-yl]methylideneamino]thiourea
CID 146521514
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide (CID 175715285) is N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide is CC(C)c1ccccc1NC(=S)NN=Cc1ccc(-c2nc(C(=O)NC3CCC(F)(F)CC3)n(C)n2)cc1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ILPKLGPMHCJREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7OS/c1-17(2)21-6-4-5-7-22(21)32-26(38)34-30-16-18-8-10-19(11-9-18)23-33-24(36(3)35-23)25(37)31-20-12-14-27(28,29)15-13-20/h4-11,16-17,20H,12-15H2,1-3H3,(H,31,37)(H2,32,34,38).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-methyl-5-[4-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 175715285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).