N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C14H18N4O3 — CID 136710891

IUPACN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H18N4O3/c1-8-5-4-6-9(2)11(8)21-7-10(3)15-13(19)12-16-14(20)18-17-12/h4-6,10H,7H2,1-3H3,(H,15,19)(H2,16,17,18,20)/t10-/m0/s1
InChIKeyKXRGYLHBWYVGNT-JTQLQIEISA-N
MW290.32 g/mol
LogP0.91
Rot. Bonds5

About N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136710891) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136710891
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(C)c1OC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H18N4O3/c1-8-5-4-6-9(2)11(8)21-7-10(3)15-13(19)12-16-14(20)18-17-12/h4-6,10H,7H2,1-3H3,(H,15,19)(H2,16,17,18,20)/t10-/m0/s1
InChIKeyKXRGYLHBWYVGNT-JTQLQIEISA-N
XLogP0.91
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136710891) is N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is Cc1cccc(C)c1OC[C@H](C)NC(=O)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is KXRGYLHBWYVGNT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8-5-4-6-9(2)11(8)21-7-10(3)15-13(19)12-16-14(20)18-17-12/h4-6,10H,7H2,1-3H3,(H,15,19)(H2,16,17,18,20)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).