4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C13H16N4O2S — CID 136532910

IUPAC4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCn1nncc1CN1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C13H16N4O2S/c1-16-12(8-14-15-16)10-17-6-7-20(18,19)13-5-3-2-4-11(13)9-17/h2-5,8H,6-7,9-10H2,1H3
InChIKeyHFWCRWSIDMTMJW-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.60
Rot. Bonds2

About 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 136532910) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID136532910
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCn1nncc1CN1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C13H16N4O2S/c1-16-12(8-14-15-16)10-17-6-7-20(18,19)13-5-3-2-4-11(13)9-17/h2-5,8H,6-7,9-10H2,1H3
InChIKeyHFWCRWSIDMTMJW-UHFFFAOYSA-N
XLogP0.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 136532910) is 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is Cn1nncc1CN1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is HFWCRWSIDMTMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16-12(8-14-15-16)10-17-6-7-20(18,19)13-5-3-2-4-11(13)9-17/h2-5,8H,6-7,9-10H2,1H3.
What are the key properties of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 292.36 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 136532910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).