2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C18H20N6OS3 — CID 41138354

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C18H20N6OS3/c1-18(2,3)24-17(19-21-22-24)28-11-16(25)23-13(15-7-5-9-27-15)10-12(20-23)14-6-4-8-26-14/h4-9,13H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyQPJYRLXMILRIAC-CYBMUJFWSA-N
MW432.60 g/mol
LogP4.02
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41138354) has the molecular formula C18H20N6OS3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41138354
Molecular FormulaC18H20N6OS3
Molecular Weight432.60 g/mol
Exact Mass432.09
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1
InChIInChI=1S/C18H20N6OS3/c1-18(2,3)24-17(19-21-22-24)28-11-16(25)23-13(15-7-5-9-27-15)10-12(20-23)14-6-4-8-26-14/h4-9,13H,10-11H2,1-3H3/t13-/m1/s1
InChIKeyQPJYRLXMILRIAC-CYBMUJFWSA-N
XLogP4.02
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8901805
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 40891614
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 43027283
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 41029912
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxyphenyl)sulfanylethanone
CID 55837279
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16511360
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41183161
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16525280
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891607
N-[4-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41099323
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41022581

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 41138354) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(C)(C)n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QPJYRLXMILRIAC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6OS3/c1-18(2,3)24-17(19-21-22-24)28-11-16(25)23-13(15-7-5-9-27-15)10-12(20-23)14-6-4-8-26-14/h4-9,13H,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 432.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).