1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone

C19H24N4O3S2 — CID 7876932

IUPAC1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2n1CCCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H24N4O3S2/c24-17(14-27-19-21-20-18-6-2-1-3-13-23(18)19)15-7-9-16(10-8-15)28(25,26)22-11-4-5-12-22/h7-10H,1-6,11-14H2
InChIKeyIYCOLHIGALRCOP-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone

1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone (PubChem CID 7876932) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
PubChem CID7876932
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2n1CCCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H24N4O3S2/c24-17(14-27-19-21-20-18-6-2-1-3-13-23(18)19)15-7-9-16(10-8-15)28(25,26)22-11-4-5-12-22/h7-10H,1-6,11-14H2
InChIKeyIYCOLHIGALRCOP-UHFFFAOYSA-N
XLogP2.76
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 4826675
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876866
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 2663266
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 2485853
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 17436823
3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2652076
N-[2-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4572152
N-[2-[4-(3,4-dimethylphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4244263
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone (CID 7876932) is 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2n1CCCCC2)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone?
The InChIKey is IYCOLHIGALRCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c24-17(14-27-19-21-20-18-6-2-1-3-13-23(18)19)15-7-9-16(10-8-15)28(25,26)22-11-4-5-12-22/h7-10H,1-6,11-14H2.
What are the key properties of 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone?
1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone has a molecular weight of 420.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 7876932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).