4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide

C12H21N5O2 — CID 64530235

IUPAC4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C12H21N5O2/c13-8-12(3-6-19-7-4-12)11(18)14-5-1-2-10-15-9-16-17-10/h9H,1-8,13H2,(H,14,18)(H,15,16,17)
InChIKeyPODXBENSIXGURB-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.39
Rot. Bonds6

About 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide

4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide (PubChem CID 64530235) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
PubChem CID64530235
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCCCc2ncn[nH]2)CCOCC1
InChIInChI=1S/C12H21N5O2/c13-8-12(3-6-19-7-4-12)11(18)14-5-1-2-10-15-9-16-17-10/h9H,1-8,13H2,(H,14,18)(H,15,16,17)
InChIKeyPODXBENSIXGURB-UHFFFAOYSA-N
XLogP-0.39
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide (CID 64530235) is 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide is NCC1(C(=O)NCCCc2ncn[nH]2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The InChIKey is PODXBENSIXGURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c13-8-12(3-6-19-7-4-12)11(18)14-5-1-2-10-15-9-16-17-10/h9H,1-8,13H2,(H,14,18)(H,15,16,17).
What are the key properties of 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide is sourced from PubChem (CID 64530235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).