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

C19H24N4O2 — CID 91910741

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)c1C
InChIInChI=1S/C19H24N4O2/c1-12-15(4-3-5-16(12)25-2)19(24)20-14-8-9-17-21-22-18(13-6-7-13)23(17)11-10-14/h3-5,13-14H,6-11H2,1-2H3,(H,20,24)
InChIKeyMBPSLHIPQNKRII-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.61
Rot. Bonds4

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

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide (PubChem CID 91910741) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 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)-3-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide
PubChem CID91910741
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)c1C
InChIInChI=1S/C19H24N4O2/c1-12-15(4-3-5-16(12)25-2)19(24)20-14-8-9-17-21-22-18(13-6-7-13)23(17)11-10-14/h3-5,13-14H,6-11H2,1-2H3,(H,20,24)
InChIKeyMBPSLHIPQNKRII-UHFFFAOYSA-N
XLogP2.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.61
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)-3-methoxy-2-methylbenzamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide (CID 91910741) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide.
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)-3-methoxy-2-methylbenzamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide is COc1cccc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)c1C.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide?
The InChIKey is MBPSLHIPQNKRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-15(4-3-5-16(12)25-2)19(24)20-14-8-9-17-21-22-18(13-6-7-13)23(17)11-10-14/h3-5,13-14H,6-11H2,1-2H3,(H,20,24).
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)-3-methoxy-2-methylbenzamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3-methoxy-2-methylbenzamide has a molecular weight of 340.43 g/mol, XLogP of 2.61, 4 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)-3-methoxy-2-methylbenzamide is sourced from PubChem (CID 91910741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).