N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide

C18H18N6O — CID 3287831

IUPACN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1
InChIInChI=1S/C18H18N6O/c25-18(15-12-19-9-10-20-15)21-14-7-5-13(6-8-14)17-23-22-16-4-2-1-3-11-24(16)17/h5-10,12H,1-4,11H2,(H,21,25)
InChIKeyGWXBJJXOEMZRIP-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.71
Rot. Bonds3

About N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide (PubChem CID 3287831) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide
PubChem CID3287831
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC NameN-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1
InChIInChI=1S/C18H18N6O/c25-18(15-12-19-9-10-20-15)21-14-7-5-13(6-8-14)17-23-22-16-4-2-1-3-11-24(16)17/h5-10,12H,1-4,11H2,(H,21,25)
InChIKeyGWXBJJXOEMZRIP-UHFFFAOYSA-N
XLogP2.71
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3H-Imidazole-4-carboxylic acid, 3-methyl-5-[(pyridin-4-ylmethyl)amino]-, (4-tert-butylphenyl)amide
CID 6425419
3-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
CID 53391877
3-amino-N-[5-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-6-(2-fluorophenyl)pyrazine-2-carboxamide
CID 74983152
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 2018937
Pyrazine-2-carboxylic acid [2-(2-carbamoylmethyl-2H-tetrazol-5-yl)-phenyl]-amide
CID 858281
Pyrazine-2-carboxylic acid {2-[2-(tert-butylcarbamoyl-methyl)-2H-tetrazol-5-yl]-phenyl}-amide
CID 1081043
N-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxamide
CID 3841300
N'-[(Z)-1-(4-methylphenyl)ethylidene]-1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide
CID 5937011
1-(6-methyl-2-pyridinyl)-N'-[(E)-phenylmethylidene]-1H-imidazole-4-carbohydrazide
CID 9560010
3-phenyl-N-[(E)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 9660972
(E)-3-pyridin-3-yl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 25519181
N-(4-isopropylphenyl)-1-methyl-4-(pyridin-4-ylmethylamino)-1H-imidazole-5-carboxamide
CID 44439365

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide (CID 3287831) is N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide is O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1.
What is the InChIKey of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide?
The InChIKey is GWXBJJXOEMZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c25-18(15-12-19-9-10-20-15)21-14-7-5-13(6-8-14)17-23-22-16-4-2-1-3-11-24(16)17/h5-10,12H,1-4,11H2,(H,21,25).
What are the key properties of N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide?
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3287831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).