N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide

C20H22N6O — CID 17453593

IUPACN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cn1
InChIInChI=1S/C20H22N6O/c1-14-12-22-17(13-21-14)20(27)23-16-9-7-15(8-10-16)19-25-24-18-6-4-2-3-5-11-26(18)19/h7-10,12-13H,2-6,11H2,1H3,(H,23,27)
InChIKeyODZQJYWLBFLHAP-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.41
Rot. Bonds3

About N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide

N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 17453593) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
PubChem CID17453593
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cn1
InChIInChI=1S/C20H22N6O/c1-14-12-22-17(13-21-14)20(27)23-16-9-7-15(8-10-16)19-25-24-18-6-4-2-3-5-11-26(18)19/h7-10,12-13H,2-6,11H2,1H3,(H,23,27)
InChIKeyODZQJYWLBFLHAP-UHFFFAOYSA-N
XLogP3.41
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 26896311
N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide
CID 51197527
5-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 2391603
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773
5-cyclopropyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 91889053

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide (CID 17453593) is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cn1.
What is the InChIKey of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ODZQJYWLBFLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-12-22-17(13-21-14)20(27)23-16-9-7-15(8-10-16)19-25-24-18-6-4-2-3-5-11-26(18)19/h7-10,12-13H,2-6,11H2,1H3,(H,23,27).
What are the key properties of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide?
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 17453593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).