3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

C14H12N4S — CID 3364703

IUPAC3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC#CCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H12N4S/c1-3-8-19-14-17-16-13(18(14)2)11-9-15-12-7-5-4-6-10(11)12/h1,4-7,9,15H,8H2,2H3
InChIKeySYDLTBSZMHJFJB-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.69
Rot. Bonds3

About 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole

3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (PubChem CID 3364703) has the molecular formula C14H12N4S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.

Molecular Properties

Compound Name3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
PubChem CID3364703
Molecular FormulaC14H12N4S
Molecular Weight268.34 g/mol
Exact Mass268.08
IUPAC Name3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
SMILESC#CCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C14H12N4S/c1-3-8-19-14-17-16-13(18(14)2)11-9-15-12-7-5-4-6-10(11)12/h1,4-7,9,15H,8H2,2H3
InChIKeySYDLTBSZMHJFJB-UHFFFAOYSA-N
XLogP2.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The IUPAC name of 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole (CID 3364703) is 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole.
What is the SMILES notation for 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The canonical SMILES for 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is C#CCSc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
The InChIKey is SYDLTBSZMHJFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-3-8-19-14-17-16-13(18(14)2)11-9-15-12-7-5-4-6-10(11)12/h1,4-7,9,15H,8H2,2H3.
What are the key properties of 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole?
3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole has a molecular weight of 268.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl)-1H-indole is sourced from PubChem (CID 3364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).