2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

C22H16N6O2S — CID 134066491

IUPAC2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSc2nnc(-c3ccncc3)n2-c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H16N6O2S/c29-21-17-8-4-5-9-18(17)30-19(24-26-21)14-31-22-27-25-20(15-10-12-23-13-11-15)28(22)16-6-2-1-3-7-16/h1-13H,14H2,(H,26,29)
InChIKeyLPSSBYNBIZKEKO-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.56
Rot. Bonds5

About 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 134066491) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID134066491
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESO=C1NN=C(CSc2nnc(-c3ccncc3)n2-c2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H16N6O2S/c29-21-17-8-4-5-9-18(17)30-19(24-26-21)14-31-22-27-25-20(15-10-12-23-13-11-15)28(22)16-6-2-1-3-7-16/h1-13H,14H2,(H,26,29)
InChIKeyLPSSBYNBIZKEKO-UHFFFAOYSA-N
XLogP3.56
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 18122362
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2943072
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
CID 134066676
4-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-yl]phenol
CID 70825062
5-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
CID 170454032
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421
N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40568218
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 1169609

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (CID 134066491) is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is O=C1NN=C(CSc2nnc(-c3ccncc3)n2-c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is LPSSBYNBIZKEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c29-21-17-8-4-5-9-18(17)30-19(24-26-21)14-31-22-27-25-20(15-10-12-23-13-11-15)28(22)16-6-2-1-3-7-16/h1-13H,14H2,(H,26,29).
What are the key properties of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 428.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 134066491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).