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

C20H24N4O — CID 91910744

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O/c25-19(20(11-12-20)15-4-2-1-3-5-15)21-16-8-9-17-22-23-18(14-6-7-14)24(17)13-10-16/h1-5,14,16H,6-13H2,(H,21,25)
InChIKeyZFHDWJUHICQJDH-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.71
Rot. Bonds4

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

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide (PubChem CID 91910744) has the molecular formula C20H24N4O and a molecular weight of 336.44 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)-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide
PubChem CID91910744
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide
SMILESO=C(NC1CCc2nnc(C3CC3)n2CC1)C1(c2ccccc2)CC1
InChIInChI=1S/C20H24N4O/c25-19(20(11-12-20)15-4-2-1-3-5-15)21-16-8-9-17-22-23-18(14-6-7-14)24(17)13-10-16/h1-5,14,16H,6-13H2,(H,21,25)
InChIKeyZFHDWJUHICQJDH-UHFFFAOYSA-N
XLogP2.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide (CID 91910744) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-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)-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide is O=C(NC1CCc2nnc(C3CC3)n2CC1)C1(c2ccccc2)CC1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide?
The InChIKey is ZFHDWJUHICQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c25-19(20(11-12-20)15-4-2-1-3-5-15)21-16-8-9-17-22-23-18(14-6-7-14)24(17)13-10-16/h1-5,14,16H,6-13H2,(H,21,25).
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)-1-phenylcyclopropane-1-carboxamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-phenylcyclopropane-1-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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)-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 91910744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).