1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one

C13H14N6OS — CID 129088389

IUPAC1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCn1ccc(SCc2ccccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H14N6OS/c1-17-8-7-12(14-17)21-9-10-5-3-4-6-11(10)19-13(20)18(2)15-16-19/h3-8H,9H2,1-2H3
InChIKeySRBZBXMEXYNFPB-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.99
Rot. Bonds4

About 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one

1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 129088389) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID129088389
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCn1ccc(SCc2ccccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H14N6OS/c1-17-8-7-12(14-17)21-9-10-5-3-4-6-11(10)19-13(20)18(2)15-16-19/h3-8H,9H2,1-2H3
InChIKeySRBZBXMEXYNFPB-UHFFFAOYSA-N
XLogP0.99
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one (CID 129088389) is 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one is Cn1ccc(SCc2ccccc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is SRBZBXMEXYNFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-17-8-7-12(14-17)21-9-10-5-3-4-6-11(10)19-13(20)18(2)15-16-19/h3-8H,9H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 302.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 129088389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).