N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide

C22H21N5OS — CID 56576153

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)14-26-18-9-5-4-8-16(18)12-19(26)15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29)
InChIKeyZQYRVDJMSRPUGP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.21
Rot. Bonds6

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide (PubChem CID 56576153) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
PubChem CID56576153
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)14-26-18-9-5-4-8-16(18)12-19(26)15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29)
InChIKeyZQYRVDJMSRPUGP-UHFFFAOYSA-N
XLogP4.21
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide (CID 56576153) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide is O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide?
The InChIKey is ZQYRVDJMSRPUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)14-26-18-9-5-4-8-16(18)12-19(26)15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-phenylindol-1-yl)acetamide is sourced from PubChem (CID 56576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).