1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

C18H16N4O3S — CID 72842562

IUPAC1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nc(Cc3cccs3)nn2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H16N4O3S/c19-16(23)18(5-6-18)17-20-15(9-12-2-1-7-26-12)21-22(17)11-3-4-13-14(8-11)25-10-24-13/h1-4,7-8H,5-6,9-10H2,(H2,19,23)
InChIKeyJYXUHBAMYOIMGB-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 72842562) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
PubChem CID72842562
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(c2nc(Cc3cccs3)nn2-c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H16N4O3S/c19-16(23)18(5-6-18)17-20-15(9-12-2-1-7-26-12)21-22(17)11-3-4-13-14(8-11)25-10-24-13/h1-4,7-8H,5-6,9-10H2,(H2,19,23)
InChIKeyJYXUHBAMYOIMGB-UHFFFAOYSA-N
XLogP2.17
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-1-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 133125692
N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45284041
3-[2-(1,3-benzodioxol-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 72866989
9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide
CID 7267866
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
N-(1,3-benzodioxol-5-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649402
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887
(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 72843936
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (CID 72842562) is 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is NC(=O)C1(c2nc(Cc3cccs3)nn2-c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is JYXUHBAMYOIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c19-16(23)18(5-6-18)17-20-15(9-12-2-1-7-26-12)21-22(17)11-3-4-13-14(8-11)25-10-24-13/h1-4,7-8H,5-6,9-10H2,(H2,19,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 368.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 72842562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).