3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C21H22N6OS2 — CID 4785545

IUPAC3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C21H22N6OS2/c28-20-17-10-4-5-11-18(17)22-25-26(20)14-30-21-24-23-19(13-16-9-6-12-29-16)27(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2
InChIKeyJHXGQIZGMXMMSK-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.29
Rot. Bonds6

About 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4785545) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID4785545
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC Name3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C21H22N6OS2/c28-20-17-10-4-5-11-18(17)22-25-26(20)14-30-21-24-23-19(13-16-9-6-12-29-16)27(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2
InChIKeyJHXGQIZGMXMMSK-UHFFFAOYSA-N
XLogP4.29
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 4785545) is 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(Cc2cccs2)n1C1CCCCC1.
What is the InChIKey of 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JHXGQIZGMXMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c28-20-17-10-4-5-11-18(17)22-25-26(20)14-30-21-24-23-19(13-16-9-6-12-29-16)27(21)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13-14H2.
What are the key properties of 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 438.58 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4785545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).