3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C16H18ClN9O2S — CID 3307317

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3307317) has the molecular formula C16H18ClN9O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• PubChem CID: 3307317
• Molecular Formula: C16H18ClN9O2S
• Molecular Weight: 435.90 g/mol
• Exact Mass: 435.10
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1ccc(Cl)s1
• InChI: InChI=1S/C16H18ClN9O2S/c1-9(11-4-5-12(17)29-11)19-21-16(27)13-10(8-25-6-2-3-7-25)20-24-26(13)15-14(18)22-28-23-15/h4-5H,2-3,6-8H2,1H3,(H2,18,22)(H,21,27)
• InChIKey: YGSZMUDWJNVMSI-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.90
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 3307317) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is CC(=NNC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N)c1ccc(Cl)s1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

The InChIKey is YGSZMUDWJNVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN9O2S/c1-9(11-4-5-12(17)29-11)19-21-16(27)13-10(8-25-6-2-3-7-25)20-24-26(13)15-14(18)22-28-23-15/h4-5H,2-3,6-8H2,1H3,(H2,18,22)(H,21,27).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 435.90 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3307317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).