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

C15H18N4O2 — CID 91922583

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)c1ccoc1
InChIInChI=1S/C15H18N4O2/c20-15(11-6-8-21-9-11)16-12-3-4-13-17-18-14(10-1-2-10)19(13)7-5-12/h6,8-10,12H,1-5,7H2,(H,16,20)
InChIKeyPQHPSRSEQPHTGO-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.88
Rot. Bonds3

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

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (PubChem CID 91922583) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
PubChem CID91922583
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)c1ccoc1
InChIInChI=1S/C15H18N4O2/c20-15(11-6-8-21-9-11)16-12-3-4-13-17-18-14(10-1-2-10)19(13)7-5-12/h6,8-10,12H,1-5,7H2,(H,16,20)
InChIKeyPQHPSRSEQPHTGO-UHFFFAOYSA-N
XLogP1.88
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (CID 91922583) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is O=C(NC1CCc2nnc(C3CC3)n2CC1)c1ccoc1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The InChIKey is PQHPSRSEQPHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-15(11-6-8-21-9-11)16-12-3-4-13-17-18-14(10-1-2-10)19(13)7-5-12/h6,8-10,12H,1-5,7H2,(H,16,20).
What are the key properties of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is sourced from PubChem (CID 91922583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).