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

C23H26N6OS — CID 118409278

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cnn(C(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N6OS/c1-15(2)28-13-19(12-24-28)18-9-10-22(17(4)11-18)31-14-20-16(3)7-6-8-21(20)29-23(30)27(5)25-26-29/h6-13,15H,14H2,1-5H3
InChIKeySKCMYLJWKABHOW-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.32
Rot. Bonds6

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

1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (PubChem CID 118409278) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
PubChem CID118409278
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
SMILESCc1cc(-c2cnn(C(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C23H26N6OS/c1-15(2)28-13-19(12-24-28)18-9-10-22(17(4)11-18)31-14-20-16(3)7-6-8-21(20)29-23(30)27(5)25-26-29/h6-13,15H,14H2,1-5H3
InChIKeySKCMYLJWKABHOW-UHFFFAOYSA-N
XLogP4.32
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one (CID 118409278) is 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is Cc1cc(-c2cnn(C(C)C)c2)ccc1SCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
The InChIKey is SKCMYLJWKABHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15(2)28-13-19(12-24-28)18-9-10-22(17(4)11-18)31-14-20-16(3)7-6-8-21(20)29-23(30)27(5)25-26-29/h6-13,15H,14H2,1-5H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one has a molecular weight of 434.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118409278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).