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

C12H21N5O2 — CID 63330490

IUPAC4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCn1cnnc1CCNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H21N5O2/c1-17-9-15-16-10(17)2-5-14-11(18)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,18)
InChIKeyHEGKMOCHUIPNTF-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.77
Rot. Bonds5

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

4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (PubChem CID 63330490) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
PubChem CID63330490
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide
SMILESCn1cnnc1CCNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C12H21N5O2/c1-17-9-15-16-10(17)2-5-14-11(18)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,18)
InChIKeyHEGKMOCHUIPNTF-UHFFFAOYSA-N
XLogP-0.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide (CID 63330490) is 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is Cn1cnnc1CCNC(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
The InChIKey is HEGKMOCHUIPNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-17-9-15-16-10(17)2-5-14-11(18)12(8-13)3-6-19-7-4-12/h9H,2-8,13H2,1H3,(H,14,18).
What are the key properties of 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 63330490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).