N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C19H22N6OS — CID 9437334

IUPACN-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3n2CCCCC3)n(-c2ccccc2)n1
InChIInChI=1S/C19H22N6OS/c1-14-12-17(25(23-14)15-8-4-2-5-9-15)20-18(26)13-27-19-22-21-16-10-6-3-7-11-24(16)19/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,20,26)
InChIKeyPLVIELAXWADBGD-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.23
Rot. Bonds5

About N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 9437334) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID9437334
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC NameN-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3n2CCCCC3)n(-c2ccccc2)n1
InChIInChI=1S/C19H22N6OS/c1-14-12-17(25(23-14)15-8-4-2-5-9-15)20-18(26)13-27-19-22-21-16-10-6-3-7-11-24(16)19/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,20,26)
InChIKeyPLVIELAXWADBGD-UHFFFAOYSA-N
XLogP3.23
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7845278
N-(2,6-dimethylphenyl)-2-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]acetamide
CID 7877563
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 9438459
N-(5-chloro-2-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877380
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877553
2-(4-fluorophenyl)sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7228912
[3,5-dimethyl-4-[[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]amino]phenyl] thiocyanate
CID 7877288
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2471679
N-(5-methyl-2-phenylpyrazol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881000
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 42326881
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 9437334) is N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is Cc1cc(NC(=O)CSc2nnc3n2CCCCC3)n(-c2ccccc2)n1.
What is the InChIKey of N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is PLVIELAXWADBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-14-12-17(25(23-14)15-8-4-2-5-9-15)20-18(26)13-27-19-22-21-16-10-6-3-7-11-24(16)19/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,20,26).
What are the key properties of N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-phenylpyrazol-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 9437334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).