3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C17H21N5O — CID 91909751

IUPAC3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3nnc(C4CC4)n3CC2)c1
InChIInChI=1S/C17H21N5O/c1-12-3-2-4-14(11-12)18-17(23)21-8-7-15-19-20-16(13-5-6-13)22(15)10-9-21/h2-4,11,13H,5-10H2,1H3,(H,18,23)
InChIKeyRXUJQKWVHABMBZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.55
Rot. Bonds2

About 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91909751) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91909751
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCc1cccc(NC(=O)N2CCc3nnc(C4CC4)n3CC2)c1
InChIInChI=1S/C17H21N5O/c1-12-3-2-4-14(11-12)18-17(23)21-8-7-15-19-20-16(13-5-6-13)22(15)10-9-21/h2-4,11,13H,5-10H2,1H3,(H,18,23)
InChIKeyRXUJQKWVHABMBZ-UHFFFAOYSA-N
XLogP2.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91909751) is 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is Cc1cccc(NC(=O)N2CCc3nnc(C4CC4)n3CC2)c1.
What is the InChIKey of 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is RXUJQKWVHABMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-3-2-4-14(11-12)18-17(23)21-8-7-15-19-20-16(13-5-6-13)22(15)10-9-21/h2-4,11,13H,5-10H2,1H3,(H,18,23).
What are the key properties of 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(3-methylphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91909751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).