1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide

C15H23N7O2 — CID 95726876

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cn(C[C@@H]2CCCO2)nn1
InChIInChI=1S/C15H23N7O2/c1-11(2)22-10-17-19-14(22)5-6-16-15(23)13-9-21(20-18-13)8-12-4-3-7-24-12/h9-12H,3-8H2,1-2H3,(H,16,23)/t12-/m0/s1
InChIKeyDFUVURMIYIGHFG-LBPRGKRZSA-N
MW333.40 g/mol
LogP0.60
Rot. Bonds7

About 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide

1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 95726876) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide
PubChem CID95726876
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide
SMILESCC(C)n1cnnc1CCNC(=O)c1cn(C[C@@H]2CCCO2)nn1
InChIInChI=1S/C15H23N7O2/c1-11(2)22-10-17-19-14(22)5-6-16-15(23)13-9-21(20-18-13)8-12-4-3-7-24-12/h9-12H,3-8H2,1-2H3,(H,16,23)/t12-/m0/s1
InChIKeyDFUVURMIYIGHFG-LBPRGKRZSA-N
XLogP0.60
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 56902904
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 25384668
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
1-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 97446058
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 115393989
N-[(4-morpholin-4-ylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 42101548
1-(oxolan-2-ylmethyl)-N-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 45214039
1-[[(2R)-oxolan-2-yl]methyl]-N-(1-phenylcyclopropyl)triazole-4-carboxamide
CID 42288627
N-[(2-methoxynaphthalen-1-yl)methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 45207828
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 45236383
2-[4-(oxan-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290219
N-methyl-1-[[(2S)-oxolan-2-yl]methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
CID 95708149

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide (CID 95726876) is 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide is CC(C)n1cnnc1CCNC(=O)c1cn(C[C@@H]2CCCO2)nn1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is DFUVURMIYIGHFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-11(2)22-10-17-19-14(22)5-6-16-15(23)13-9-21(20-18-13)8-12-4-3-7-24-12/h9-12H,3-8H2,1-2H3,(H,16,23)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide?
1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 0.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 95726876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).