1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide

C22H21N5OS — CID 56546858

IUPAC1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)19-12-16-8-4-5-9-18(16)26(19)14-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29)
InChIKeyPJBGFEFGGUHFLH-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.21
Rot. Bonds6

About 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide

1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide (PubChem CID 56546858) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
PubChem CID56546858
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)19-12-16-8-4-5-9-18(16)26(19)14-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29)
InChIKeyPJBGFEFGGUHFLH-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 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide (CID 56546858) is 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)c1cc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide?
The InChIKey is PJBGFEFGGUHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-21(23-13-20-24-25-22(29)27(20)17-10-11-17)19-12-16-8-4-5-9-18(16)26(19)14-15-6-2-1-3-7-15/h1-9,12,17H,10-11,13-14H2,(H,23,28)(H,25,29).
What are the key properties of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide?
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide 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 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 56546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).