1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one

C13H13IN6OS — CID 129088387

IUPAC1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1ccc(SCc2c(I)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H13IN6OS/c1-18-7-6-12(15-18)22-8-9-10(14)4-3-5-11(9)20-13(21)19(2)16-17-20/h3-7H,8H2,1-2H3
InChIKeyMPEUOZHZCNBEQY-UHFFFAOYSA-N
MW428.26 g/mol
LogP1.60
Rot. Bonds4

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

1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 129088387) has the molecular formula C13H13IN6OS and a molecular weight of 428.26 g/mol. Its IUPAC name is 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID129088387
Molecular FormulaC13H13IN6OS
Molecular Weight428.26 g/mol
Exact Mass427.99
IUPAC Name1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1ccc(SCc2c(I)cccc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H13IN6OS/c1-18-7-6-12(15-18)22-8-9-10(14)4-3-5-11(9)20-13(21)19(2)16-17-20/h3-7H,8H2,1-2H3
InChIKeyMPEUOZHZCNBEQY-UHFFFAOYSA-N
XLogP1.60
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (CID 129088387) is 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is Cn1ccc(SCc2c(I)cccc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MPEUOZHZCNBEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN6OS/c1-18-7-6-12(15-18)22-8-9-10(14)4-3-5-11(9)20-13(21)19(2)16-17-20/h3-7H,8H2,1-2H3.
What are the key properties of 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 428.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 129088387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).