N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C20H29N5OS — CID 4299543

IUPACN-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC(C)CC(CC(C)C)=NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C20H29N5OS/c1-14(2)10-18(11-15(3)4)22-23-19(26)17-8-6-16(7-9-17)12-27-20-24-21-13-25(20)5/h6-9,13-15H,10-12H2,1-5H3,(H,23,26)
InChIKeyCJRMCIWXGRAOSV-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.29
Rot. Bonds9

About N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 4299543) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID4299543
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC NameN-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESCC(C)CC(CC(C)C)=NNC(=O)c1ccc(CSc2nncn2C)cc1
InChIInChI=1S/C20H29N5OS/c1-14(2)10-18(11-15(3)4)22-23-19(26)17-8-6-16(7-9-17)12-27-20-24-21-13-25(20)5/h6-9,13-15H,10-12H2,1-5H3,(H,23,26)
InChIKeyCJRMCIWXGRAOSV-UHFFFAOYSA-N
XLogP4.29
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
3-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217135
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6001580
4-(4-Tert-butylphenyl)-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]hydrazinylidene]butanoic acid
CID 6380877
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-naphthalen-2-ylethylideneamino]benzamide
CID 9644974
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1460483
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6383832
4-Methyl-benzoic acid N'-[2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457162
4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457208

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 4299543) is N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is CC(C)CC(CC(C)C)=NNC(=O)c1ccc(CSc2nncn2C)cc1.
What is the InChIKey of N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is CJRMCIWXGRAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-14(2)10-18(11-15(3)4)22-23-19(26)17-8-6-16(7-9-17)12-27-20-24-21-13-25(20)5/h6-9,13-15H,10-12H2,1-5H3,(H,23,26).
What are the key properties of N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 387.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylheptan-4-ylideneamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 4299543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).