N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C13H17N5O2 — CID 110226018

IUPACN-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(CNC(=O)c1noc2c1CCCC2)n1cncn1
InChIInChI=1S/C13H17N5O2/c1-9(18-8-14-7-16-18)6-15-13(19)12-10-4-2-3-5-11(10)20-17-12/h7-9H,2-6H2,1H3,(H,15,19)
InChIKeyXGQCDHGEBMAVIY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.14
Rot. Bonds4

About N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 110226018) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID110226018
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(CNC(=O)c1noc2c1CCCC2)n1cncn1
InChIInChI=1S/C13H17N5O2/c1-9(18-8-14-7-16-18)6-15-13(19)12-10-4-2-3-5-11(10)20-17-12/h7-9H,2-6H2,1H3,(H,15,19)
InChIKeyXGQCDHGEBMAVIY-UHFFFAOYSA-N
XLogP1.14
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96530829
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
1-methyl-3-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)propyl]pyrazole-5-carboxamide
CID 110226023
2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 40501662
2-chloro-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 40501663
3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 7445036
2-[3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pyrazol-1-yl]pentanoic acid
CID 138032490
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95590862
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 51392315
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120533488
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 110226018) is N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(CNC(=O)c1noc2c1CCCC2)n1cncn1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is XGQCDHGEBMAVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(18-8-14-7-16-18)6-15-13(19)12-10-4-2-3-5-11(10)20-17-12/h7-9H,2-6H2,1H3,(H,15,19).
What are the key properties of N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 110226018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).