3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C18H31N5O — CID 164635783

IUPAC3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCC(C)(C)c1nnc2n1CCN(C(=O)N[C@H]1CCCCC1(C)C)C2
InChIInChI=1S/C18H31N5O/c1-17(2,3)15-21-20-14-12-22(10-11-23(14)15)16(24)19-13-8-6-7-9-18(13,4)5/h13H,6-12H2,1-5H3,(H,19,24)/t13-/m0/s1
InChIKeySVDJAZCBOTVVFO-ZDUSSCGKSA-N
MW333.48 g/mol
LogP3.07
Rot. Bonds1

About 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 164635783) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID164635783
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCC(C)(C)c1nnc2n1CCN(C(=O)N[C@H]1CCCCC1(C)C)C2
InChIInChI=1S/C18H31N5O/c1-17(2,3)15-21-20-14-12-22(10-11-23(14)15)16(24)19-13-8-6-7-9-18(13,4)5/h13H,6-12H2,1-5H3,(H,19,24)/t13-/m0/s1
InChIKeySVDJAZCBOTVVFO-ZDUSSCGKSA-N
XLogP3.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 164635783) is 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is CC(C)(C)c1nnc2n1CCN(C(=O)N[C@H]1CCCCC1(C)C)C2.
What is the InChIKey of 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is SVDJAZCBOTVVFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31N5O/c1-17(2,3)15-21-20-14-12-22(10-11-23(14)15)16(24)19-13-8-6-7-9-18(13,4)5/h13H,6-12H2,1-5H3,(H,19,24)/t13-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1S)-2,2-dimethylcyclohexyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 164635783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).