3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole

C19H22FN3S2 — CID 19719772

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccc(F)cc3)n2C(C)C)cs1
InChIInChI=1S/C19H22FN3S2/c1-4-5-17-10-15(12-24-17)18-21-22-19(23(18)13(2)3)25-11-14-6-8-16(20)9-7-14/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyQVALFZXASRCQIE-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.97
Rot. Bonds7

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

3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19719772) has the molecular formula C19H22FN3S2 and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
PubChem CID19719772
Molecular FormulaC19H22FN3S2
Molecular Weight375.54 g/mol
Exact Mass375.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
SMILESCCCc1cc(-c2nnc(SCc3ccc(F)cc3)n2C(C)C)cs1
InChIInChI=1S/C19H22FN3S2/c1-4-5-17-10-15(12-24-17)18-21-22-19(23(18)13(2)3)25-11-14-6-8-16(20)9-7-14/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyQVALFZXASRCQIE-UHFFFAOYSA-N
XLogP5.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19719894
3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719780
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719154
N-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
N-(3,4-dimethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719889
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719864
N-(4-methoxyphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719857
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19719865
N-(3-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719854
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719786

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole (CID 19719772) is 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is CCCc1cc(-c2nnc(SCc3ccc(F)cc3)n2C(C)C)cs1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is QVALFZXASRCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3S2/c1-4-5-17-10-15(12-24-17)18-21-22-19(23(18)13(2)3)25-11-14-6-8-16(20)9-7-14/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 375.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).