7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

C14H25N5O3S — CID 167790286

IUPAC7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESCNC(=O)C1Cn2c(C)nnc2CN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C14H25N5O3S/c1-10-16-17-12-9-19(11(8-18(10)12)13(20)15-5)23(21,22)7-6-14(2,3)4/h11H,6-9H2,1-5H3,(H,15,20)
InChIKeyNJNSTVCXCHTIDH-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.28
Rot. Bonds4

About 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (PubChem CID 167790286) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
PubChem CID167790286
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Name7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESCNC(=O)C1Cn2c(C)nnc2CN1S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C14H25N5O3S/c1-10-16-17-12-9-19(11(8-18(10)12)13(20)15-5)23(21,22)7-6-14(2,3)4/h11H,6-9H2,1-5H3,(H,15,20)
InChIKeyNJNSTVCXCHTIDH-UHFFFAOYSA-N
XLogP0.28
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide with MolForge

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Related Compounds

1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435546
7-(4,4-dimethylcyclohexanecarbonyl)-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 154761792
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083362
N,N,3-trimethyl-7-[2-(1,3-thiazol-5-yl)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 136564565
7-[2-(4-ethylphenyl)ethyl]-N,N,3-trimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 167754634
3-methyl-7-[(2,4,5-trifluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046657
2,2-dimethyl-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 59440887
7-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046428
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
CID 113235493
7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 122046641
N-methyl-1-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95732943
(2S)-1-(2,2-dimethylpropyl)-N-methylpyrrolidine-2-carboxamide
CID 140912286

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The IUPAC name of 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (CID 167790286) is 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.
What is the SMILES notation for 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The canonical SMILES for 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is CNC(=O)C1Cn2c(C)nnc2CN1S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The InChIKey is NJNSTVCXCHTIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-10-16-17-12-9-19(11(8-18(10)12)13(20)15-5)23(21,22)7-6-14(2,3)4/h11H,6-9H2,1-5H3,(H,15,20).
What are the key properties of 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutylsulfonyl)-N,3-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is sourced from PubChem (CID 167790286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).