1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

C18H18N10O3 — CID 3132776

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)c1CN1CCCC1
InChIInChI=1S/C18H18N10O3/c19-15-16(25-31-24-15)28-12(9-27-7-3-4-8-27)14(22-26-28)18(30)23-21-13-10-5-1-2-6-11(10)20-17(13)29/h1-2,5-6,20,29H,3-4,7-9H2,(H2,19,24)/b23-21+
InChIKeyPJDSOFASYWTAEL-XTQSDGFTSA-N
MW422.41 g/mol
LogP1.94
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (PubChem CID 3132776) has the molecular formula C18H18N10O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
PubChem CID3132776
Molecular FormulaC18H18N10O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)c1CN1CCCC1
InChIInChI=1S/C18H18N10O3/c19-15-16(25-31-24-15)28-12(9-27-7-3-4-8-27)14(22-26-28)18(30)23-21-13-10-5-1-2-6-11(10)20-17(13)29/h1-2,5-6,20,29H,3-4,7-9H2,(H2,19,24)/b23-21+
InChIKeyPJDSOFASYWTAEL-XTQSDGFTSA-N
XLogP1.94
TPSA176.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide (CID 3132776) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)c1CN1CCCC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
The InChIKey is PJDSOFASYWTAEL-XTQSDGFTSA-N. The full InChI is InChI=1S/C18H18N10O3/c19-15-16(25-31-24-15)28-12(9-27-7-3-4-8-27)14(22-26-28)18(30)23-21-13-10-5-1-2-6-11(10)20-17(13)29/h1-2,5-6,20,29H,3-4,7-9H2,(H2,19,24)/b23-21+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-1H-indol-3-yl)imino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3132776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).