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

C32H26Cl2N6O2S2 — CID 99668472

IUPAC(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
SMILESO[C@H](c1nnc(SCc2ccccc2Cl)n1-c1ccccc1)[C@@H](O)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C32H26Cl2N6O2S2/c33-25-17-9-7-11-21(25)19-43-31-37-35-29(39(31)23-13-3-1-4-14-23)27(41)28(42)30-36-38-32(40(30)24-15-5-2-6-16-24)44-20-22-12-8-10-18-26(22)34/h1-18,27-28,41-42H,19-20H2/t27-,28+
InChIKeyHDZTVQZLCUFHFX-HNRBIFIRSA-N
MW661.64 g/mol
LogP7.51
Rot. Bonds11

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

(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol (PubChem CID 99668472) has the molecular formula C32H26Cl2N6O2S2 and a molecular weight of 661.64 g/mol. Its IUPAC name is (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
PubChem CID99668472
Molecular FormulaC32H26Cl2N6O2S2
Molecular Weight661.64 g/mol
Exact Mass660.09
IUPAC Name(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
SMILESO[C@H](c1nnc(SCc2ccccc2Cl)n1-c1ccccc1)[C@@H](O)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C32H26Cl2N6O2S2/c33-25-17-9-7-11-21(25)19-43-31-37-35-29(39(31)23-13-3-1-4-14-23)27(41)28(42)30-36-38-32(40(30)24-15-5-2-6-16-24)44-20-22-12-8-10-18-26(22)34/h1-18,27-28,41-42H,19-20H2/t27-,28+
InChIKeyHDZTVQZLCUFHFX-HNRBIFIRSA-N
XLogP7.51
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
(R)-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-phenylmethanol
CID 1238928
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
N-[2-[(2-chlorophenyl)methylsulfanyl]phenyl]-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136997
3-[(2-chlorophenyl)methylsulfanyl]-4,5-bis(3-methylphenyl)-1,2,4-triazole
CID 42799338
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The IUPAC name of (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol (CID 99668472) is (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol.
What is the SMILES notation for (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The canonical SMILES for (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol is O[C@H](c1nnc(SCc2ccccc2Cl)n1-c1ccccc1)[C@@H](O)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
The InChIKey is HDZTVQZLCUFHFX-HNRBIFIRSA-N. The full InChI is InChI=1S/C32H26Cl2N6O2S2/c33-25-17-9-7-11-21(25)19-43-31-37-35-29(39(31)23-13-3-1-4-14-23)27(41)28(42)30-36-38-32(40(30)24-15-5-2-6-16-24)44-20-22-12-8-10-18-26(22)34/h1-18,27-28,41-42H,19-20H2/t27-,28+.
What are the key properties of (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol?
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol has a molecular weight of 661.64 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol is sourced from PubChem (CID 99668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).