1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H17ClN6OS — CID 91933917

IUPAC1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN6OS/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
InChIKeyLVIHIFMQDKRAIW-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 91933917) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID91933917
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H17ClN6OS/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
InChIKeyLVIHIFMQDKRAIW-UHFFFAOYSA-N
XLogP3.41
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 91933917) is 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is LVIHIFMQDKRAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 412.91 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 91933917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).