10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C22H17N5O2S2 — CID 2529716

IUPAC10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H17N5O2S2/c28-20-18-14-8-4-10-16(14)31-21(18)24-17(23-20)12-30-22-26-25-19(15-9-5-11-29-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,23,24,28)
InChIKeyIHBJOAYDTPZPGN-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.61
Rot. Bonds5

About 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 2529716) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID2529716
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2sc3c(c12)CCC3
InChIInChI=1S/C22H17N5O2S2/c28-20-18-14-8-4-10-16(14)31-21(18)24-17(23-20)12-30-22-26-25-19(15-9-5-11-29-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,23,24,28)
InChIKeyIHBJOAYDTPZPGN-UHFFFAOYSA-N
XLogP4.61
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1040306
2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2124800
2-(5-(2-furyl)-4-methyl(1,2,4-triazol-3-ylthio))-N-(2-phenylphenyl)acetamide
CID 662709
N-[4-(dimethylamino)phenyl]-2-{[4-(furan-2-ylmethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1242287
N-(2,6-dimethylphenyl)-4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 2090455
N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 2103886
Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
2-[[2-[[4-Amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2576460
ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
N-(furan-2-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4879065
2-[[2-[[4-Ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4881225
2-({[4-allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4(3H)-quinazolinone
CID 135436116

Frequently Asked Questions

What is the IUPAC name of 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 2529716) is 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CSc2nnc(-c3ccco3)n2-c2ccccc2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is IHBJOAYDTPZPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c28-20-18-14-8-4-10-16(14)31-21(18)24-17(23-20)12-30-22-26-25-19(15-9-5-11-29-15)27(22)13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,23,24,28).
What are the key properties of 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 447.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 2529716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).