N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C17H20N6O2S — CID 91834470

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C17H20N6O2S/c24-16(15-7-6-11(25-15)9-26-17-19-10-20-23-17)18-8-14-12-4-2-1-3-5-13(12)21-22-14/h6-7,10H,1-5,8-9H2,(H,18,24)(H,21,22)(H,19,20,23)
InChIKeyJCAGXUHMELDMPT-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.61
Rot. Bonds6

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 91834470) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID91834470
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCCCC2)c1ccc(CSc2ncn[nH]2)o1
InChIInChI=1S/C17H20N6O2S/c24-16(15-7-6-11(25-15)9-26-17-19-10-20-23-17)18-8-14-12-4-2-1-3-5-13(12)21-22-14/h6-7,10H,1-5,8-9H2,(H,18,24)(H,21,22)(H,19,20,23)
InChIKeyJCAGXUHMELDMPT-UHFFFAOYSA-N
XLogP2.61
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide with MolForge

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Related Compounds

N-[(5-methylpyrazin-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50954012
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
N-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50948922
N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 124755754
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 133121555
(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
CID 56913188
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50964020
N-(1H-1,2,4-triazol-5-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 146086697
(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 95220033
2-(aminomethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 154909937
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 38621683

Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 91834470) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is O=C(NCc1n[nH]c2c1CCCCC2)c1ccc(CSc2ncn[nH]2)o1.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is JCAGXUHMELDMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c24-16(15-7-6-11(25-15)9-26-17-19-10-20-23-17)18-8-14-12-4-2-1-3-5-13(12)21-22-14/h6-7,10H,1-5,8-9H2,(H,18,24)(H,21,22)(H,19,20,23).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 91834470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).