4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide

C15H24N4OS — CID 136536461

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1Cc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H24N4OS/c1-11-6-8-21(20)9-7-18(11)10-14-16-17-15(12-2-3-12)19(14)13-4-5-13/h11-13H,2-10H2,1H3
InChIKeyLYTUZIHQOZBDRQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.83
Rot. Bonds4

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 136536461) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
PubChem CID136536461
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1Cc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H24N4OS/c1-11-6-8-21(20)9-7-18(11)10-14-16-17-15(12-2-3-12)19(14)13-4-5-13/h11-13H,2-10H2,1H3
InChIKeyLYTUZIHQOZBDRQ-UHFFFAOYSA-N
XLogP1.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide (CID 136536461) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CCN1Cc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is LYTUZIHQOZBDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-11-6-8-21(20)9-7-18(11)10-14-16-17-15(12-2-3-12)19(14)13-4-5-13/h11-13H,2-10H2,1H3.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 308.45 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 136536461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).