1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine

C9H17N5O — CID 58976065

IUPAC1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESCCn1nc(N)nc1NCC1CCCO1
InChIInChI=1S/C9H17N5O/c1-2-14-9(12-8(10)13-14)11-6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H3,10,11,12,13)
InChIKeyBTKOMLDFXOCMBV-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.47
Rot. Bonds4

About 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine

1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976065) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976065
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine
SMILESCCn1nc(N)nc1NCC1CCCO1
InChIInChI=1S/C9H17N5O/c1-2-14-9(12-8(10)13-14)11-6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H3,10,11,12,13)
InChIKeyBTKOMLDFXOCMBV-UHFFFAOYSA-N
XLogP0.47
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine (CID 58976065) is 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine is CCn1nc(N)nc1NCC1CCCO1.
What is the InChIKey of 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is BTKOMLDFXOCMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-2-14-9(12-8(10)13-14)11-6-7-4-3-5-15-7/h7H,2-6H2,1H3,(H3,10,11,12,13).
What are the key properties of 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine?
1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 211.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).