4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C23H21N3OS2 — CID 7662578

IUPAC4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESc1ccc(Oc2ccccc2CSc2nnc(Cc3cccs3)n2C2CC2)cc1
InChIInChI=1S/C23H21N3OS2/c1-2-8-19(9-3-1)27-21-11-5-4-7-17(21)16-29-23-25-24-22(26(23)18-12-13-18)15-20-10-6-14-28-20/h1-11,14,18H,12-13,15-16H2
InChIKeyZIVREFJSUPXVCM-UHFFFAOYSA-N
MW419.58 g/mol
LogP6.35
Rot. Bonds8

About 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 7662578) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID7662578
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESc1ccc(Oc2ccccc2CSc2nnc(Cc3cccs3)n2C2CC2)cc1
InChIInChI=1S/C23H21N3OS2/c1-2-8-19(9-3-1)27-21-11-5-4-7-17(21)16-29-23-25-24-22(26(23)18-12-13-18)15-20-10-6-14-28-20/h1-11,14,18H,12-13,15-16H2
InChIKeyZIVREFJSUPXVCM-UHFFFAOYSA-N
XLogP6.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 55988018
8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 37159372
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
5-chloro-8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 38874384
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 26972393
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 52566767
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156
4-cyclopropyl-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 46822939
1-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 16541662
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8645026
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 7662578) is 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is c1ccc(Oc2ccccc2CSc2nnc(Cc3cccs3)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is ZIVREFJSUPXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-2-8-19(9-3-1)27-21-11-5-4-7-17(21)16-29-23-25-24-22(26(23)18-12-13-18)15-20-10-6-14-28-20/h1-11,14,18H,12-13,15-16H2.
What are the key properties of 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 419.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 7662578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).