N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide

C13H16N4O2 — CID 35246882

IUPACN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2n[nH]nc2c1)[C@H]1CCCO1
InChIInChI=1S/C13H16N4O2/c1-8(12-3-2-6-19-12)14-13(18)9-4-5-10-11(7-9)16-17-15-10/h4-5,7-8,12H,2-3,6H2,1H3,(H,14,18)(H,15,16,17)/t8-,12+/m0/s1
InChIKeyHJCMISOCAZFKHW-QPUJVOFHSA-N
MW260.30 g/mol
LogP1.26
Rot. Bonds3

About N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide

N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 35246882) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID35246882
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2n[nH]nc2c1)[C@H]1CCCO1
InChIInChI=1S/C13H16N4O2/c1-8(12-3-2-6-19-12)14-13(18)9-4-5-10-11(7-9)16-17-15-10/h4-5,7-8,12H,2-3,6H2,1H3,(H,14,18)(H,15,16,17)/t8-,12+/m0/s1
InChIKeyHJCMISOCAZFKHW-QPUJVOFHSA-N
XLogP1.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 43533899
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
3-hydroxy-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 104627700
4-(chloromethyl)-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533877
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
2-hydrazinyl-N-[1-(oxolan-2-yl)ethyl]pyridine-4-carboxamide
CID 62242671
6-fluoro-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 63971995
3-amino-N-[1-(oxolan-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 64523047
3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 43533927
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide (CID 35246882) is N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide is C[C@H](NC(=O)c1ccc2n[nH]nc2c1)[C@H]1CCCO1.
What is the InChIKey of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is HJCMISOCAZFKHW-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(12-3-2-6-19-12)14-13(18)9-4-5-10-11(7-9)16-17-15-10/h4-5,7-8,12H,2-3,6H2,1H3,(H,14,18)(H,15,16,17)/t8-,12+/m0/s1.
What are the key properties of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide?
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 35246882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).