N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide

C14H16N4O4S — CID 138000950

IUPACN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)NS(=O)(=O)Cc2ccc3c(c2)COC3)nnn1C
InChIInChI=1S/C14H16N4O4S/c1-9-13(15-17-18(9)2)14(19)16-23(20,21)8-10-3-4-11-6-22-7-12(11)5-10/h3-5H,6-8H2,1-2H3,(H,16,19)
InChIKeyOONOMGQZQRDFGA-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.41
Rot. Bonds4

About N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide

N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide (PubChem CID 138000950) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide
PubChem CID138000950
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC NameN-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)NS(=O)(=O)Cc2ccc3c(c2)COC3)nnn1C
InChIInChI=1S/C14H16N4O4S/c1-9-13(15-17-18(9)2)14(19)16-23(20,21)8-10-3-4-11-6-22-7-12(11)5-10/h3-5H,6-8H2,1-2H3,(H,16,19)
InChIKeyOONOMGQZQRDFGA-UHFFFAOYSA-N
XLogP0.41
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide (CID 138000950) is N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)NS(=O)(=O)Cc2ccc3c(c2)COC3)nnn1C.
What is the InChIKey of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide?
The InChIKey is OONOMGQZQRDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9-13(15-17-18(9)2)14(19)16-23(20,21)8-10-3-4-11-6-22-7-12(11)5-10/h3-5H,6-8H2,1-2H3,(H,16,19).
What are the key properties of N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide?
N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide has a molecular weight of 336.37 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzofuran-5-ylmethylsulfonyl)-1,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 138000950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).