1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide

C14H18N4O3S — CID 30412205

IUPAC1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C14H18N4O3S/c1-3-18-12-5-4-10(8-11(12)16-17-18)13(19)15-14(2)6-7-22(20,21)9-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)/t14-/m1/s1
InChIKeyGOPIJYARRXXKTB-CQSZACIVSA-N
MW322.39 g/mol
LogP0.76
Rot. Bonds3

About 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide

1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide (PubChem CID 30412205) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide
PubChem CID30412205
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C14H18N4O3S/c1-3-18-12-5-4-10(8-11(12)16-17-18)13(19)15-14(2)6-7-22(20,21)9-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)/t14-/m1/s1
InChIKeyGOPIJYARRXXKTB-CQSZACIVSA-N
XLogP0.76
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805725
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide (CID 30412205) is 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21.
What is the InChIKey of 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide?
The InChIKey is GOPIJYARRXXKTB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-18-12-5-4-10(8-11(12)16-17-18)13(19)15-14(2)6-7-22(20,21)9-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,19)/t14-/m1/s1.
What are the key properties of 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide?
1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]benzotriazole-5-carboxamide is sourced from PubChem (CID 30412205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).