2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H16N4O3S — CID 135340375

IUPAC2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1cccc(OC)c1-n1c(SCC#N)nnc1-c1ccc(C)o1
InChIInChI=1S/C17H16N4O3S/c1-11-7-8-14(24-11)16-19-20-17(25-10-9-18)21(16)15-12(22-2)5-4-6-13(15)23-3/h4-8H,10H2,1-3H3
InChIKeyCSZXTTCEAVEJNJ-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.47
Rot. Bonds6

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 135340375) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID135340375
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCOc1cccc(OC)c1-n1c(SCC#N)nnc1-c1ccc(C)o1
InChIInChI=1S/C17H16N4O3S/c1-11-7-8-14(24-11)16-19-20-17(25-10-9-18)21(16)15-12(22-2)5-4-6-13(15)23-3/h4-8H,10H2,1-3H3
InChIKeyCSZXTTCEAVEJNJ-UHFFFAOYSA-N
XLogP3.47
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 135340375) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is COc1cccc(OC)c1-n1c(SCC#N)nnc1-c1ccc(C)o1.
What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is CSZXTTCEAVEJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-7-8-14(24-11)16-19-20-17(25-10-9-18)21(16)15-12(22-2)5-4-6-13(15)23-3/h4-8H,10H2,1-3H3.
What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 356.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 135340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).