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

C19H22N6OS — CID 2112640

IUPAC3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nnc1C1CCCCC1
InChIInChI=1S/C19H22N6OS/c1-2-12-24-17(14-8-4-3-5-9-14)21-22-19(24)27-13-25-18(26)15-10-6-7-11-16(15)20-23-25/h2,6-7,10-11,14H,1,3-5,8-9,12-13H2
InChIKeyQMAJLRKTXPGNSE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.37
Rot. Bonds6

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

3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2112640) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2112640
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESC=CCn1c(SCn2nnc3ccccc3c2=O)nnc1C1CCCCC1
InChIInChI=1S/C19H22N6OS/c1-2-12-24-17(14-8-4-3-5-9-14)21-22-19(24)27-13-25-18(26)15-10-6-7-11-16(15)20-23-25/h2,6-7,10-11,14H,1,3-5,8-9,12-13H2
InChIKeyQMAJLRKTXPGNSE-UHFFFAOYSA-N
XLogP3.37
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 135448864
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CID 16030458
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2112640) is 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1C1CCCCC1.
What is the InChIKey of 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is QMAJLRKTXPGNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-2-12-24-17(14-8-4-3-5-9-14)21-22-19(24)27-13-25-18(26)15-10-6-7-11-16(15)20-23-25/h2,6-7,10-11,14H,1,3-5,8-9,12-13H2.
What are the key properties of 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 382.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2112640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).