4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol

C19H16Cl2N6O2S — CID 136961462

IUPAC4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H16Cl2N6O2S/c20-13-3-6-15(16(21)7-13)19(29,8-27-11-22-10-23-27)9-30-18-24-17(25-26-18)12-1-4-14(28)5-2-12/h1-7,10-11,28-29H,8-9H2,(H,24,25,26)
InChIKeyVJWTXVLRXZESSB-UHFFFAOYSA-N
MW463.35 g/mol
LogP3.76
Rot. Bonds7

About 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol

4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 136961462) has the molecular formula C19H16Cl2N6O2S and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
PubChem CID136961462
Molecular FormulaC19H16Cl2N6O2S
Molecular Weight463.35 g/mol
Exact Mass462.04
IUPAC Name4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol
SMILESOc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H16Cl2N6O2S/c20-13-3-6-15(16(21)7-13)19(29,8-27-11-22-10-23-27)9-30-18-24-17(25-26-18)12-1-4-14(28)5-2-12/h1-7,10-11,28-29H,8-9H2,(H,24,25,26)
InChIKeyVJWTXVLRXZESSB-UHFFFAOYSA-N
XLogP3.76
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol (CID 136961462) is 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol is Oc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)n[nH]2)cc1.
What is the InChIKey of 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is VJWTXVLRXZESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O2S/c20-13-3-6-15(16(21)7-13)19(29,8-27-11-22-10-23-27)9-30-18-24-17(25-26-18)12-1-4-14(28)5-2-12/h1-7,10-11,28-29H,8-9H2,(H,24,25,26).
What are the key properties of 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol?
4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 463.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 136961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).