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

C16H14BrN9O3 — CID 2046460

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)nnn1-c1nonc1N
InChIInChI=1S/C16H14BrN9O3/c1-2-3-10-12(21-25-26(10)14-13(18)23-29-24-14)16(28)22-20-11-8-6-7(17)4-5-9(8)19-15(11)27/h4-6,19,27H,2-3H2,1H3,(H2,18,23)/b22-20+
InChIKeyPQMXZINMCPCSMX-LSDHQDQOSA-N
MW460.25 g/mol
LogP3.06
Rot. Bonds5

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide (PubChem CID 2046460) has the molecular formula C16H14BrN9O3 and a molecular weight of 460.25 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide
PubChem CID2046460
Molecular FormulaC16H14BrN9O3
Molecular Weight460.25 g/mol
Exact Mass459.04
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide
SMILESCCCc1c(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)nnn1-c1nonc1N
InChIInChI=1S/C16H14BrN9O3/c1-2-3-10-12(21-25-26(10)14-13(18)23-29-24-14)16(28)22-20-11-8-6-7(17)4-5-9(8)19-15(11)27/h4-6,19,27H,2-3H2,1H3,(H2,18,23)/b22-20+
InChIKeyPQMXZINMCPCSMX-LSDHQDQOSA-N
XLogP3.06
TPSA173.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-phenyltriazole-4-carboxamide
CID 3132785
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
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide
CID 3143296
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-(2-hydroxyphenyl)-2-methylpyridine-3-carboxamide
CID 171365021
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-ethyl-2-hydroxyhexanamide
CID 135580479
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 1356481
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide (CID 2046460) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide?
The InChIKey is PQMXZINMCPCSMX-LSDHQDQOSA-N. The full InChI is InChI=1S/C16H14BrN9O3/c1-2-3-10-12(21-25-26(10)14-13(18)23-29-24-14)16(28)22-20-11-8-6-7(17)4-5-9(8)19-15(11)27/h4-6,19,27H,2-3H2,1H3,(H2,18,23)/b22-20+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide has a molecular weight of 460.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 2046460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).