(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide

C15H19ClN4OS — CID 124887695

IUPAC(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)CC[S@@](=O)C1
InChIInChI=1S/C15H19ClN4OS/c1-12-7-19(4-5-22(21)9-12)8-13-2-3-14(16)6-15(13)20-11-17-10-18-20/h2-3,6,10-12H,4-5,7-9H2,1H3/t12-,22-/m1/s1
InChIKeySDDMRPXJKDPFBO-VERVWZFWSA-N
MW338.86 g/mol
LogP2.12
Rot. Bonds3

About (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide

(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide (PubChem CID 124887695) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
PubChem CID124887695
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)CC[S@@](=O)C1
InChIInChI=1S/C15H19ClN4OS/c1-12-7-19(4-5-22(21)9-12)8-13-2-3-14(16)6-15(13)20-11-17-10-18-20/h2-3,6,10-12H,4-5,7-9H2,1H3/t12-,22-/m1/s1
InChIKeySDDMRPXJKDPFBO-VERVWZFWSA-N
XLogP2.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide (CID 124887695) is (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide is C[C@@H]1CN(Cc2ccc(Cl)cc2-n2cncn2)CC[S@@](=O)C1.
What is the InChIKey of (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide?
The InChIKey is SDDMRPXJKDPFBO-VERVWZFWSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-12-7-19(4-5-22(21)9-12)8-13-2-3-14(16)6-15(13)20-11-17-10-18-20/h2-3,6,10-12H,4-5,7-9H2,1H3/t12-,22-/m1/s1.
What are the key properties of (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide?
(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide has a molecular weight of 338.86 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 124887695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).