methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

C20H16N4O3S — CID 18122362

IUPACmethyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c1-26-19(25)17-15(9-12-27-17)13-28-20-23-22-18(14-7-10-21-11-8-14)24(20)16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyCFLUMMHIPKVRRB-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.00
Rot. Bonds6

About methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 18122362) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID18122362
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Namemethyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C20H16N4O3S/c1-26-19(25)17-15(9-12-27-17)13-28-20-23-22-18(14-7-10-21-11-8-14)24(20)16-5-3-2-4-6-16/h2-12H,13H2,1H3
InChIKeyCFLUMMHIPKVRRB-UHFFFAOYSA-N
XLogP4.00
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
4-(5-benzylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 758286
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
methyl 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 31582481
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
methyl 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 112818634
methyl 5-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 40567749
N-(furan-2-ylmethyl)-N-methyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40568218
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30051226
N-(4-methylcyclohexyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4793010

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate (CID 18122362) is methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nnc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CFLUMMHIPKVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-26-19(25)17-15(9-12-27-17)13-28-20-23-22-18(14-7-10-21-11-8-14)24(20)16-5-3-2-4-6-16/h2-12H,13H2,1H3.
What are the key properties of methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 18122362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).