2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

C21H18N6O2S — CID 78850645

IUPAC2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nnc(SCc3cn4cccnc4n3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H18N6O2S/c1-28-17-7-5-15(6-8-17)19-24-25-21(27(19)13-18-4-2-11-29-18)30-14-16-12-26-10-3-9-22-20(26)23-16/h2-12H,13-14H2,1H3
InChIKeyYOVWIPWUONVVPE-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.93
Rot. Bonds7

About 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 78850645) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID78850645
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCOc1ccc(-c2nnc(SCc3cn4cccnc4n3)n2Cc2ccco2)cc1
InChIInChI=1S/C21H18N6O2S/c1-28-17-7-5-15(6-8-17)19-24-25-21(27(19)13-18-4-2-11-29-18)30-14-16-12-26-10-3-9-22-20(26)23-16/h2-12H,13-14H2,1H3
InChIKeyYOVWIPWUONVVPE-UHFFFAOYSA-N
XLogP3.93
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 78825971
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3659872
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 20787305
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
5-fluoro-8-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 78867181
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 112785860
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 78833619
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2047427
3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 78853927
1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112782619

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 78850645) is 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is COc1ccc(-c2nnc(SCc3cn4cccnc4n3)n2Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is YOVWIPWUONVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-28-17-7-5-15(6-8-17)19-24-25-21(27(19)13-18-4-2-11-29-18)30-14-16-12-26-10-3-9-22-20(26)23-16/h2-12H,13-14H2,1H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 418.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 78850645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).