3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

C13H21N5O3 — CID 62792479

IUPAC3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)N(CC2CCCO2)CC2CCCO2)n1
InChIInChI=1S/C13H21N5O3/c14-13-15-11(16-17-13)12(19)18(7-9-3-1-5-20-9)8-10-4-2-6-21-10/h9-10H,1-8H2,(H3,14,15,16,17)
InChIKeyCVDGCYKDWZUJMC-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.19
Rot. Bonds5

About 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62792479) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID62792479
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)N(CC2CCCO2)CC2CCCO2)n1
InChIInChI=1S/C13H21N5O3/c14-13-15-11(16-17-13)12(19)18(7-9-3-1-5-20-9)8-10-4-2-6-21-10/h9-10H,1-8H2,(H3,14,15,16,17)
InChIKeyCVDGCYKDWZUJMC-UHFFFAOYSA-N
XLogP0.19
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide (CID 62792479) is 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)N(CC2CCCO2)CC2CCCO2)n1.
What is the InChIKey of 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CVDGCYKDWZUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c14-13-15-11(16-17-13)12(19)18(7-9-3-1-5-20-9)8-10-4-2-6-21-10/h9-10H,1-8H2,(H3,14,15,16,17).
What are the key properties of 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-bis(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62792479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).