1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide

C17H19N9O2 — CID 75388189

About 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide

1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide (PubChem CID 75388189) has the molecular formula C17H19N9O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
• PubChem CID: 75388189
• Molecular Formula: C17H19N9O2
• Molecular Weight: 381.40 g/mol
• Exact Mass: 381.17
• IUPAC Name: 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc2c(c1)nnn2C)c1nc(-c2ncn[nH]2)no1
• InChI: InChI=1S/C17H19N9O2/c1-9(2)6-12(17-21-15(24-28-17)14-18-8-19-23-14)20-16(27)10-4-5-13-11(7-10)22-25-26(13)3/h4-5,7-9,12H,6H2,1-3H3,(H,20,27)(H,18,19,23)
• InChIKey: JRRYHYFHEGLAGE-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 140.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.40
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide?

The IUPAC name of 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide (CID 75388189) is 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide?

The canonical SMILES for 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide is CC(C)CC(NC(=O)c1ccc2c(c1)nnn2C)c1nc(-c2ncn[nH]2)no1.

What is the InChIKey of 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide?

The InChIKey is JRRYHYFHEGLAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O2/c1-9(2)6-12(17-21-15(24-28-17)14-18-8-19-23-14)20-16(27)10-4-5-13-11(7-10)22-25-26(13)3/h4-5,7-9,12H,6H2,1-3H3,(H,20,27)(H,18,19,23).

What are the key properties of 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide?

1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 75388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).