amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H15N5O3S — CID 118479816

IUPACamino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNOC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1
InChIInChI=1S/C20H15N5O3S/c21-28-18(26)10-29-20-23-19(24-25-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)22-15/h1-9,22H,10,21H2,(H,23,24,25)
InChIKeyGBSIJUUCFZSAIT-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.88
Rot. Bonds5

About amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 118479816) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameamino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID118479816
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Nameamino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESNOC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1
InChIInChI=1S/C20H15N5O3S/c21-28-18(26)10-29-20-23-19(24-25-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)22-15/h1-9,22H,10,21H2,(H,23,24,25)
InChIKeyGBSIJUUCFZSAIT-UHFFFAOYSA-N
XLogP3.88
TPSA122.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 118479816) is amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is NOC(=O)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)o2)n1.
What is the InChIKey of amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GBSIJUUCFZSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c21-28-18(26)10-29-20-23-19(24-25-20)17-8-7-16(27-17)11-5-6-15-13(9-11)12-3-1-2-4-14(12)22-15/h1-9,22H,10,21H2,(H,23,24,25).
What are the key properties of amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 405.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[[5-[5-(9H-carbazol-3-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 118479816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).