acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C21H22N4O — CID 143929916

IUPACacetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESC#C.CC1(C)C=CC=CC(c2cccc3nc(NC(=O)C4CC4)nn23)=C1
InChIInChI=1S/C19H20N4O.C2H2/c1-19(2)11-4-3-6-14(12-19)15-7-5-8-16-20-18(22-23(15)16)21-17(24)13-9-10-13;1-2/h3-8,11-13H,9-10H2,1-2H3,(H,21,22,24);1-2H
InChIKeyIFTAKMONRBNHOU-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.86
Rot. Bonds3

About acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 143929916) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Nameacetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID143929916
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Nameacetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESC#C.CC1(C)C=CC=CC(c2cccc3nc(NC(=O)C4CC4)nn23)=C1
InChIInChI=1S/C19H20N4O.C2H2/c1-19(2)11-4-3-6-14(12-19)15-7-5-8-16-20-18(22-23(15)16)21-17(24)13-9-10-13;1-2/h3-8,11-13H,9-10H2,1-2H3,(H,21,22,24);1-2H
InChIKeyIFTAKMONRBNHOU-UHFFFAOYSA-N
XLogP3.86
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 24798484
N-[5-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 135894059
N-[5-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 59589894
N-(5-spiro[4.5]dec-8-en-8-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 158274017
N-[5-(furan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopentanecarboxamide
CID 59437462
N-[5-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 54771546
N-(5-cyclohexyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 139387363
N-[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597468
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961
N-[5-[4-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;cyclopropanecarboxylic acid
CID 172863039
N-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 44625289
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N,N-dipropylbenzamide
CID 70822391

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 143929916) is acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is C#C.CC1(C)C=CC=CC(c2cccc3nc(NC(=O)C4CC4)nn23)=C1.
What is the InChIKey of acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is IFTAKMONRBNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C2H2/c1-19(2)11-4-3-6-14(12-19)15-7-5-8-16-20-18(22-23(15)16)21-17(24)13-9-10-13;1-2/h3-8,11-13H,9-10H2,1-2H3,(H,21,22,24);1-2H.
What are the key properties of acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[5-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 143929916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).