cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H22N4O3S — CID 646032

IUPACcyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1
InChIInChI=1S/C20H22N4O3S/c25-18(27-16-5-2-1-3-6-16)14-28-20-23-22-19(15-8-10-21-11-9-15)24(20)13-17-7-4-12-26-17/h4,7-12,16H,1-3,5-6,13-14H2
InChIKeyXPSXRXAKIKKDNB-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.95
Rot. Bonds7

About cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 646032) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID646032
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Namecyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1
InChIInChI=1S/C20H22N4O3S/c25-18(27-16-5-2-1-3-6-16)14-28-20-23-22-19(15-8-10-21-11-9-15)24(20)13-17-7-4-12-26-17/h4,7-12,16H,1-3,5-6,13-14H2
InChIKeyXPSXRXAKIKKDNB-UHFFFAOYSA-N
XLogP3.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

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CID 1242286
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CID 686615
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CID 938470
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CID 1154984
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CID 11841096
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CID 647418
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CID 659591
CID 659591

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 646032) is cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XPSXRXAKIKKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-18(27-16-5-2-1-3-6-16)14-28-20-23-22-19(15-8-10-21-11-9-15)24(20)13-17-7-4-12-26-17/h4,7-12,16H,1-3,5-6,13-14H2.
What are the key properties of cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 398.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 646032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).