2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol

C13H13N5OS — CID 651728

IUPAC2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nncn1N=Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H13N5OS/c19-5-6-20-13-17-15-9-18(13)16-8-10-7-14-12-4-2-1-3-11(10)12/h1-4,7-9,14,19H,5-6H2
InChIKeyURJYETMWQKDOGV-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.73
Rot. Bonds5

About 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol

2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol (PubChem CID 651728) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol
PubChem CID651728
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol
SMILESOCCSc1nncn1N=Cc1c[nH]c2ccccc12
InChIInChI=1S/C13H13N5OS/c19-5-6-20-13-17-15-9-18(13)16-8-10-7-14-12-4-2-1-3-11(10)12/h1-4,7-9,14,19H,5-6H2
InChIKeyURJYETMWQKDOGV-UHFFFAOYSA-N
XLogP1.73
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1H-indol-3-yl)methanimine
CID 135558233
(E)-1-(1H-indol-3-yl)-N-(1,2,4-triazol-1-yl)methanimine
CID 135614731
4-[(E)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-bromobenzene-1,3-diol
CID 135841690
2-[[4-[(E)-benzylideneamino]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 12864842
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
(E)-1-(1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135675955
1-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-ol
CID 135773813
N-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135439639
3-(2,2-dibromoethenyl)-1H-indole
CID 130532177
2-(5-aminotetrazol-2-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 947907
2-(benzotriazol-1-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 770367
[3-(1H-indol-3-ylmethylideneamino)phenyl]methanol
CID 681868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol (CID 651728) is 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol is OCCSc1nncn1N=Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
The InChIKey is URJYETMWQKDOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c19-5-6-20-13-17-15-9-18(13)16-8-10-7-14-12-4-2-1-3-11(10)12/h1-4,7-9,14,19H,5-6H2.
What are the key properties of 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol?
2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol has a molecular weight of 287.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-indol-3-ylmethylideneamino)-1,2,4-triazol-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 651728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).