(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate

C23H26ClN5O2S2 — CID 24739588

IUPAC(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1.CSC(=O)c1cccc2nnsc12
InChIInChI=1S/C15H20ClN3O.C8H6N2OS2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H,1H3/t13-,14+;/m1./s1
InChIKeyIPHWVLHJNPGSFL-DFQHDRSWSA-N
MW504.08 g/mol
LogP5.32
Rot. Bonds5

About (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate

(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate (PubChem CID 24739588) has the molecular formula C23H26ClN5O2S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate.

Molecular Properties

Compound Name(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
PubChem CID24739588
Molecular FormulaC23H26ClN5O2S2
Molecular Weight504.08 g/mol
Exact Mass503.12
IUPAC Name(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
SMILESCC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1.CSC(=O)c1cccc2nnsc12
InChIInChI=1S/C15H20ClN3O.C8H6N2OS2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H,1H3/t13-,14+;/m1./s1
InChIKeyIPHWVLHJNPGSFL-DFQHDRSWSA-N
XLogP5.32
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 12893708
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 22158412
2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
CID 176546368
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The IUPAC name of (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate (CID 24739588) is (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate.
What is the SMILES notation for (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The canonical SMILES for (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate is CC(C)(C)[C@@H](O)[C@@H](Cc1ccc(Cl)cc1)n1cncn1.CSC(=O)c1cccc2nnsc12.
What is the InChIKey of (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
The InChIKey is IPHWVLHJNPGSFL-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H20ClN3O.C8H6N2OS2/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11;1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h4-7,9-10,13-14,20H,8H2,1-3H3;2-4H,1H3/t13-,14+;/m1./s1.
What are the key properties of (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate?
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate has a molecular weight of 504.08 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate is sourced from PubChem (CID 24739588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).