4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide

C12H20N6O3 — CID 80683846

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1
InChIInChI=1S/C12H20N6O3/c1-18-8-15-9(16-18)2-5-14-11(19)12(10(13)17-20)3-6-21-7-4-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyIANFGUFQRYUVLD-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.98
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 80683846) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID80683846
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCn1cnc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1
InChIInChI=1S/C12H20N6O3/c1-18-8-15-9(16-18)2-5-14-11(19)12(10(13)17-20)3-6-21-7-4-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19)
InChIKeyIANFGUFQRYUVLD-UHFFFAOYSA-N
XLogP-0.98
TPSA127.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
CID 80688878
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
4-(N'-hydroxycarbamimidoyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide
CID 76988675
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
4-(N'-hydroxycarbamimidoyl)-N-(1,2,4-oxadiazol-3-ylmethyl)oxane-4-carboxamide
CID 106405899
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
N-[2-(ethylsulfamoyl)ethyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 106341731
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
CID 106897399

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (CID 80683846) is 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is Cn1cnc(CCNC(=O)C2(C(N)=NO)CCOCC2)n1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is IANFGUFQRYUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-18-8-15-9(16-18)2-5-14-11(19)12(10(13)17-20)3-6-21-7-4-12/h8,20H,2-7H2,1H3,(H2,13,17)(H,14,19).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 296.33 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 80683846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).