1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole

C18H17N5S2 — CID 5162203

IUPAC1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole
SMILESC=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C
InChIInChI=1S/C18H17N5S2/c1-4-10-24-18-20-19-16(22(18)2)14-11-13-15(12-8-6-5-7-9-12)21-23(3)17(13)25-14/h4-9,11H,1,10H2,2-3H3
InChIKeyIFYKGIQCQLTSLI-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.38
Rot. Bonds5

About 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole

1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole (PubChem CID 5162203) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole.

Molecular Properties

Compound Name1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole
PubChem CID5162203
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole
SMILESC=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C
InChIInChI=1S/C18H17N5S2/c1-4-10-24-18-20-19-16(22(18)2)14-11-13-15(12-8-6-5-7-9-12)21-23(3)17(13)25-14/h4-9,11H,1,10H2,2-3H3
InChIKeyIFYKGIQCQLTSLI-UHFFFAOYSA-N
XLogP4.38
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-Ethyl-5-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 653859
1-methyl-5-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-phenyl-1H-thieno[2,3-c]pyrazole
CID 1484449
5-[5-(butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
CID 3598783
5-[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
CID 3716917
1-methyl-5-[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
CID 3780285
2-[4-Ethyl-5-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650627
6-(1-ethyl-3-propyl-1H-pyrazol-5-yl)-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850311
3-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-6-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 52944816
3-(3-Ethyl-1-methylpyrazol-5-yl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56692515
6-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-3-[(phenylsulfanyl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17592364
6-Phenyl-5-(1-piperidylmethyl)-2-(2-thienyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 15954502
6-Phenyl-5-(pyrrolidin-1-ylmethyl)-2-(2-thienyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 15954503

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole?
The IUPAC name of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole (CID 5162203) is 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole.
What is the SMILES notation for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole?
The canonical SMILES for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole is C=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C.
What is the InChIKey of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole?
The InChIKey is IFYKGIQCQLTSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S2/c1-4-10-24-18-20-19-16(22(18)2)14-11-13-15(12-8-6-5-7-9-12)21-23(3)17(13)25-14/h4-9,11H,1,10H2,2-3H3.
What are the key properties of 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole?
1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole has a molecular weight of 367.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-3-phenylthieno[3,2-d]pyrazole is sourced from PubChem (CID 5162203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).