1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine

C15H17ClN4O3S — CID 122155812

IUPAC1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine
SMILESCC1Cc2cc(S(=O)(=O)n3nc(N)nc3C3CCC3)cc(Cl)c2O1
InChIInChI=1S/C15H17ClN4O3S/c1-8-5-10-6-11(7-12(16)13(10)23-8)24(21,22)20-14(9-3-2-4-9)18-15(17)19-20/h6-9H,2-5H2,1H3,(H2,17,19)
InChIKeySPKADWNCQWCOBL-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.34
Rot. Bonds3

About 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine

1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine (PubChem CID 122155812) has the molecular formula C15H17ClN4O3S and a molecular weight of 368.85 g/mol. Its IUPAC name is 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine
PubChem CID122155812
Molecular FormulaC15H17ClN4O3S
Molecular Weight368.85 g/mol
Exact Mass368.07
IUPAC Name1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine
SMILESCC1Cc2cc(S(=O)(=O)n3nc(N)nc3C3CCC3)cc(Cl)c2O1
InChIInChI=1S/C15H17ClN4O3S/c1-8-5-10-6-11(7-12(16)13(10)23-8)24(21,22)20-14(9-3-2-4-9)18-15(17)19-20/h6-9H,2-5H2,1H3,(H2,17,19)
InChIKeySPKADWNCQWCOBL-UHFFFAOYSA-N
XLogP2.34
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine (CID 122155812) is 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine is CC1Cc2cc(S(=O)(=O)n3nc(N)nc3C3CCC3)cc(Cl)c2O1.
What is the InChIKey of 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine?
The InChIKey is SPKADWNCQWCOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S/c1-8-5-10-6-11(7-12(16)13(10)23-8)24(21,22)20-14(9-3-2-4-9)18-15(17)19-20/h6-9H,2-5H2,1H3,(H2,17,19).
What are the key properties of 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine?
1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine has a molecular weight of 368.85 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]-5-cyclobutyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 122155812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).