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

C16H21N5O2 — CID 120925376

IUPAC4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C16H21N5O2/c1-21-11-18-20-14(21)12-3-2-4-13(9-12)19-15(22)16(10-17)5-7-23-8-6-16/h2-4,9,11H,5-8,10,17H2,1H3,(H,19,22)
InChIKeyORTSGIGTKOHXAH-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.18
Rot. Bonds4

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

4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide (PubChem CID 120925376) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
PubChem CID120925376
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1
InChIInChI=1S/C16H21N5O2/c1-21-11-18-20-14(21)12-3-2-4-13(9-12)19-15(22)16(10-17)5-7-23-8-6-16/h2-4,9,11H,5-8,10,17H2,1H3,(H,19,22)
InChIKeyORTSGIGTKOHXAH-UHFFFAOYSA-N
XLogP1.18
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide (CID 120925376) is 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide is Cn1cnnc1-c1cccc(NC(=O)C2(CN)CCOCC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The InChIKey is ORTSGIGTKOHXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-21-11-18-20-14(21)12-3-2-4-13(9-12)19-15(22)16(10-17)5-7-23-8-6-16/h2-4,9,11H,5-8,10,17H2,1H3,(H,19,22).
What are the key properties of 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120925376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).