1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol

C22H22Cl2N6O2S2 — CID 2974870

IUPAC1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
SMILESCn1c(SCc2ccccc2Cl)nnc1C(O)C(O)c1nnc(SCc2ccccc2Cl)n1C
InChIInChI=1S/C22H22Cl2N6O2S2/c1-29-19(25-27-21(29)33-11-13-7-3-5-9-15(13)23)17(31)18(32)20-26-28-22(30(20)2)34-12-14-8-4-6-10-16(14)24/h3-10,17-18,31-32H,11-12H2,1-2H3
InChIKeyJWGDJJWTHMNQDZ-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.60
Rot. Bonds9

About 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol

1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol (PubChem CID 2974870) has the molecular formula C22H22Cl2N6O2S2 and a molecular weight of 537.50 g/mol. Its IUPAC name is 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
PubChem CID2974870
Molecular FormulaC22H22Cl2N6O2S2
Molecular Weight537.50 g/mol
Exact Mass536.06
IUPAC Name1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
SMILESCn1c(SCc2ccccc2Cl)nnc1C(O)C(O)c1nnc(SCc2ccccc2Cl)n1C
InChIInChI=1S/C22H22Cl2N6O2S2/c1-29-19(25-27-21(29)33-11-13-7-3-5-9-15(13)23)17(31)18(32)20-26-28-22(30(20)2)34-12-14-8-4-6-10-16(14)24/h3-10,17-18,31-32H,11-12H2,1-2H3
InChIKeyJWGDJJWTHMNQDZ-UHFFFAOYSA-N
XLogP4.60
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1S,2S)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668474
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668472
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
2-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]pyridine
CID 864005
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
N,N-dimethyl-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 56795371

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The IUPAC name of 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol (CID 2974870) is 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The canonical SMILES for 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol is Cn1c(SCc2ccccc2Cl)nnc1C(O)C(O)c1nnc(SCc2ccccc2Cl)n1C.
What is the InChIKey of 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The InChIKey is JWGDJJWTHMNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2S2/c1-29-19(25-27-21(29)33-11-13-7-3-5-9-15(13)23)17(31)18(32)20-26-28-22(30(20)2)34-12-14-8-4-6-10-16(14)24/h3-10,17-18,31-32H,11-12H2,1-2H3.
What are the key properties of 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol has a molecular weight of 537.50 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol is sourced from PubChem (CID 2974870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).