2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H29N7OS — CID 17449068

IUPAC2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1C1CCCCC1
InChIInChI=1S/C21H29N7OS/c1-2-11-28-19(17-7-4-3-5-8-17)24-25-21(28)30-16-18(29)26-12-14-27(15-13-26)20-22-9-6-10-23-20/h2,6,9-10,17H,1,3-5,7-8,11-16H2
InChIKeyQPYHOWWKDCKUQN-UHFFFAOYSA-N
MW427.58 g/mol
LogP2.74
Rot. Bonds7

About 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17449068) has the molecular formula C21H29N7OS and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID17449068
Molecular FormulaC21H29N7OS
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Name2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESC=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1C1CCCCC1
InChIInChI=1S/C21H29N7OS/c1-2-11-28-19(17-7-4-3-5-8-17)24-25-21(28)30-16-18(29)26-12-14-27(15-13-26)20-22-9-6-10-23-20/h2,6,9-10,17H,1,3-5,7-8,11-16H2
InChIKeyQPYHOWWKDCKUQN-UHFFFAOYSA-N
XLogP2.74
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 17449068) is 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is C=CCn1c(SCC(=O)N2CCN(c3ncccn3)CC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is QPYHOWWKDCKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7OS/c1-2-11-28-19(17-7-4-3-5-8-17)24-25-21(28)30-16-18(29)26-12-14-27(15-13-26)20-22-9-6-10-23-20/h2,6,9-10,17H,1,3-5,7-8,11-16H2.
What are the key properties of 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 427.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17449068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).