3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole

C15H20ClN3S — CID 19717350

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C15H20ClN3S/c1-10(2)14-17-18-15(19(14)11(3)4)20-9-12-7-5-6-8-13(12)16/h5-8,10-11H,9H2,1-4H3
InChIKeyOBDSZILLKCCRSM-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.93
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 19717350) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID19717350
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccccc2Cl)n1C(C)C
InChIInChI=1S/C15H20ClN3S/c1-10(2)14-17-18-15(19(14)11(3)4)20-9-12-7-5-6-8-13(12)16/h5-8,10-11H,9H2,1-4H3
InChIKeyOBDSZILLKCCRSM-UHFFFAOYSA-N
XLogP4.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-propan-2-yl-1,2,4-triazole
CID 17283990
3-[(2-chlorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19726429
3-[(3-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717356
1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 2974870
3-[(2-chlorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 19718104
3-(5-bromofuran-2-yl)-5-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19725155
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
3-[(2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
CID 19722468
(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
N-(2,3-dichlorophenyl)-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269709

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole (CID 19717350) is 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole is CC(C)c1nnc(SCc2ccccc2Cl)n1C(C)C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is OBDSZILLKCCRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-10(2)14-17-18-15(19(14)11(3)4)20-9-12-7-5-6-8-13(12)16/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 309.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 19717350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).