1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one

C19H18N6O2S2 — CID 18225511

IUPAC1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccc(C(=O)CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)s1
InChIInChI=1S/C19H18N6O2S2/c1-12-9-10-16(29-12)15(26)11-28-19-20-21-22-24(19)17-13(2)23(3)25(18(17)27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyWHNAUJHLCXHDQW-UHFFFAOYSA-N
MW426.53 g/mol
LogP2.81
Rot. Bonds6

About 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 18225511) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
PubChem CID18225511
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccc(C(=O)CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)s1
InChIInChI=1S/C19H18N6O2S2/c1-12-9-10-16(29-12)15(26)11-28-19-20-21-22-24(19)17-13(2)23(3)25(18(17)27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyWHNAUJHLCXHDQW-UHFFFAOYSA-N
XLogP2.81
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
1,5-dimethyl-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18195245
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
3-[[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 55463717
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 166200848
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 112803072
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one (CID 18225511) is 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one is Cc1ccc(C(=O)CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)s1.
What is the InChIKey of 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The InChIKey is WHNAUJHLCXHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-12-9-10-16(29-12)15(26)11-28-19-20-21-22-24(19)17-13(2)23(3)25(18(17)27)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 426.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 18225511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).