formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C11H13N9O4 — CID 163340494

IUPACformic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1nnc(CN(C)C(=O)c2nc(-n3cnnc3)n[nH]2)o1.O=CO
InChIInChI=1S/C10H11N9O2.CH2O2/c1-6-14-15-7(21-6)3-18(2)9(20)8-13-10(17-16-8)19-4-11-12-5-19;2-1-3/h4-5H,3H2,1-2H3,(H,13,16,17);1H,(H,2,3)
InChIKeyLKIWXFXRHIPXQB-UHFFFAOYSA-N
MW335.28 g/mol
LogP-0.95
Rot. Bonds4

About formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 163340494) has the molecular formula C11H13N9O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Nameformic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID163340494
Molecular FormulaC11H13N9O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Nameformic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1nnc(CN(C)C(=O)c2nc(-n3cnnc3)n[nH]2)o1.O=CO
InChIInChI=1S/C10H11N9O2.CH2O2/c1-6-14-15-7(21-6)3-18(2)9(20)8-13-10(17-16-8)19-4-11-12-5-19;2-1-3/h4-5H,3H2,1-2H3,(H,13,16,17);1H,(H,2,3)
InChIKeyLKIWXFXRHIPXQB-UHFFFAOYSA-N
XLogP-0.95
TPSA168.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 163340494) is formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is Cc1nnc(CN(C)C(=O)c2nc(-n3cnnc3)n[nH]2)o1.O=CO.
What is the InChIKey of formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is LKIWXFXRHIPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N9O2.CH2O2/c1-6-14-15-7(21-6)3-18(2)9(20)8-13-10(17-16-8)19-4-11-12-5-19;2-1-3/h4-5H,3H2,1-2H3,(H,13,16,17);1H,(H,2,3).
What are the key properties of formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 335.28 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 163340494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).