1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride

C14H16ClN9O2 — CID 135911141

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride
SMILESCCCc1c(C(=O)N/N=C/c2ccncc2)n[nH][n+]1-c1nonc1N.[Cl-]
InChIInChI=1S/C14H15N9O2.ClH/c1-2-3-10-11(18-22-23(10)13-12(15)20-25-21-13)14(24)19-17-8-9-4-6-16-7-5-9;/h4-8H,2-3H2,1H3,(H3,15,16,19,20,24);1H
InChIKeyBIFNZTXOJMCEGN-UHFFFAOYSA-N
MW377.80 g/mol
LogP-3.23
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride (PubChem CID 135911141) has the molecular formula C14H16ClN9O2 and a molecular weight of 377.80 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride
PubChem CID135911141
Molecular FormulaC14H16ClN9O2
Molecular Weight377.80 g/mol
Exact Mass377.11
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride
SMILESCCCc1c(C(=O)N/N=C/c2ccncc2)n[nH][n+]1-c1nonc1N.[Cl-]
InChIInChI=1S/C14H15N9O2.ClH/c1-2-3-10-11(18-22-23(10)13-12(15)20-25-21-13)14(24)19-17-8-9-4-6-16-7-5-9;/h4-8H,2-3H2,1H3,(H3,15,16,19,20,24);1H
InChIKeyBIFNZTXOJMCEGN-UHFFFAOYSA-N
XLogP-3.23
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 5-3.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 135484334
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-triazol-1-ium-4-carboxamide
CID 171653827
4-methyl-N-[(E)-pyridin-4-ylmethylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5393857
2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
CID 135484308
2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 135399496
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
4-methyl-5-oxido-N-[(Z)-pyridin-4-ylmethylideneamino]-1,2,5-oxadiazol-5-ium-3-carboxamide
CID 5412442
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 6056266
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
2-[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6054308
2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2047861

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride (CID 135911141) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride is CCCc1c(C(=O)N/N=C/c2ccncc2)n[nH][n+]1-c1nonc1N.[Cl-].
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride?
The InChIKey is BIFNZTXOJMCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N9O2.ClH/c1-2-3-10-11(18-22-23(10)13-12(15)20-25-21-13)14(24)19-17-8-9-4-6-16-7-5-9;/h4-8H,2-3H2,1H3,(H3,15,16,19,20,24);1H.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride has a molecular weight of 377.80 g/mol, XLogP of -3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]-2H-triazol-1-ium-4-carboxamide chloride is sourced from PubChem (CID 135911141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).