2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

C11H11Cl2N3OS — CID 88654184

IUPAC2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESOC(CS)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2N3OS/c12-7-1-2-8(9(13)3-7)11(17,5-18)4-10-14-6-15-16-10/h1-3,6,17-18H,4-5H2,(H,14,15,16)
InChIKeyMTTRHEUCKYEUAJ-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.47
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol

2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (PubChem CID 88654184) has the molecular formula C11H11Cl2N3OS and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
PubChem CID88654184
Molecular FormulaC11H11Cl2N3OS
Molecular Weight304.20 g/mol
Exact Mass303.00
IUPAC Name2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
SMILESOC(CS)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2N3OS/c12-7-1-2-8(9(13)3-7)11(17,5-18)4-10-14-6-15-16-10/h1-3,6,17-18H,4-5H2,(H,14,15,16)
InChIKeyMTTRHEUCKYEUAJ-UHFFFAOYSA-N
XLogP2.47
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
CID 70528179
[2-(2,4-dichlorophenyl)-1-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxy-trimethylsilane
CID 67743815
2-(2,4-dichlorophenyl)-3-(2,3-dimethylphenoxy)-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol
CID 70528253
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
CID 70514961
2-(2,4-dichlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54884808
1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
CID 57133418
1-chloro-2-(2,4-dichlorophenyl)-3-trimethylsilylpropan-2-ol
CID 19086773
1-(2-chlorophenyl)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 68738299
2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 90735660
3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373575
1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
CID 13259983
2-(2,4-dichlorophenyl)propan-2-ol
CID 67803482

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol (CID 88654184) is 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is OC(CS)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
The InChIKey is MTTRHEUCKYEUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3OS/c12-7-1-2-8(9(13)3-7)11(17,5-18)4-10-14-6-15-16-10/h1-3,6,17-18H,4-5H2,(H,14,15,16).
What are the key properties of 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol?
2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol has a molecular weight of 304.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol is sourced from PubChem (CID 88654184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).