3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C21H29N5OS — CID 136559219

IUPAC3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCSCCc1ccccc1NC(=O)N1CCn2c(C3CCCC3)nnc2C1C
InChIInChI=1S/C21H29N5OS/c1-15-19-23-24-20(17-8-3-4-9-17)26(19)13-12-25(15)21(27)22-18-10-6-5-7-16(18)11-14-28-2/h5-7,10,15,17H,3-4,8-9,11-14H2,1-2H3,(H,22,27)
InChIKeyRNINJYONOYZKMC-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.45
Rot. Bonds5

About 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 136559219) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID136559219
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCSCCc1ccccc1NC(=O)N1CCn2c(C3CCCC3)nnc2C1C
InChIInChI=1S/C21H29N5OS/c1-15-19-23-24-20(17-8-3-4-9-17)26(19)13-12-25(15)21(27)22-18-10-6-5-7-16(18)11-14-28-2/h5-7,10,15,17H,3-4,8-9,11-14H2,1-2H3,(H,22,27)
InChIKeyRNINJYONOYZKMC-UHFFFAOYSA-N
XLogP4.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopentyl-N,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 126803581
3-[(3-cyclopentyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)amino]propanoic acid
CID 122018110
N-[2-(2-methylsulfanylethyl)phenyl]-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 136559222
3-cyclopentyl-8-methyl-N-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139000767
3-cyclopentyl-N-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 139024030
(2S)-2-(hydroxymethyl)-N-(2-propylphenyl)pyrrolidine-1-carboxamide
CID 111116843
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
N-(2-benzylphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidine-1-carboxamide
CID 154859060
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3215004
(2R)-2-methyl-N-[2-(phenoxymethyl)phenyl]piperidine-1-carboxamide
CID 97092330
2-[1-[(2-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61190378
N-(2-ethylphenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 22510469

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 136559219) is 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CSCCc1ccccc1NC(=O)N1CCn2c(C3CCCC3)nnc2C1C.
What is the InChIKey of 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is RNINJYONOYZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-15-19-23-24-20(17-8-3-4-9-17)26(19)13-12-25(15)21(27)22-18-10-6-5-7-16(18)11-14-28-2/h5-7,10,15,17H,3-4,8-9,11-14H2,1-2H3,(H,22,27).
What are the key properties of 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-8-methyl-N-[2-(2-methylsulfanylethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 136559219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).