6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide

C21H18N6OS — CID 133313566

IUPAC6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
SMILESCc1ccccc1-n1c(C)nnc1Sc1ccc(C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H18N6OS/c1-14-8-6-7-11-18(14)27-15(2)23-26-21(27)29-19-13-12-17(24-25-19)20(28)22-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,28)
InChIKeyCOQQXYUAJWYETJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.08
Rot. Bonds5

About 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide

6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide (PubChem CID 133313566) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
PubChem CID133313566
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
SMILESCc1ccccc1-n1c(C)nnc1Sc1ccc(C(=O)Nc2ccccc2)nn1
InChIInChI=1S/C21H18N6OS/c1-14-8-6-7-11-18(14)27-15(2)23-26-21(27)29-19-13-12-17(24-25-19)20(28)22-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,28)
InChIKeyCOQQXYUAJWYETJ-UHFFFAOYSA-N
XLogP4.08
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide with MolForge

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Related Compounds

6-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
CID 133374448
6-imidazo[1,5-a]pyridin-3-ylsulfanyl-N-phenylpyridazine-3-carboxamide
CID 133313388
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 18150035
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
6-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide
CID 133313439
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 40550046
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9488024
6-[methyl-[(2-methylphenyl)methyl]amino]-N-phenylpyridazine-3-carboxamide
CID 133313290
N-(2,5-dimethylphenyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40550229
1-(2-methylphenyl)-N,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 50745567

Frequently Asked Questions

What is the IUPAC name of 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide?
The IUPAC name of 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide (CID 133313566) is 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide is Cc1ccccc1-n1c(C)nnc1Sc1ccc(C(=O)Nc2ccccc2)nn1.
What is the InChIKey of 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide?
The InChIKey is COQQXYUAJWYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-14-8-6-7-11-18(14)27-15(2)23-26-21(27)29-19-13-12-17(24-25-19)20(28)22-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,28).
What are the key properties of 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide?
6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 133313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).