N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21ClN6O2S — CID 136865666

IUPACN-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C24H21ClN6O2S/c25-16-8-7-15(11-26)21(10-16)28-22(32)14-34-24-30-29-23(31(24)13-17-4-3-9-33-17)19-12-27-20-6-2-1-5-18(19)20/h1-2,5-8,10,12,17,27H,3-4,9,13-14H2,(H,28,32)/t17-/m1/s1
InChIKeyAIRMAAKHAFRZRL-QGZVFWFLSA-N
MW492.99 g/mol
LogP4.86
Rot. Bonds7

About N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136865666) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID136865666
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C24H21ClN6O2S/c25-16-8-7-15(11-26)21(10-16)28-22(32)14-34-24-30-29-23(31(24)13-17-4-3-9-33-17)19-12-27-20-6-2-1-5-18(19)20/h1-2,5-8,10,12,17,27H,3-4,9,13-14H2,(H,28,32)/t17-/m1/s1
InChIKeyAIRMAAKHAFRZRL-QGZVFWFLSA-N
XLogP4.86
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 135907540
N-(3,5-dimethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135733958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2122399
2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135833257
N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 137279546
3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 135925861
N-(5-chloro-2-methylphenyl)-2-[[5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724127
N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 136969451
methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
CID 135914895
N-(3-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 137279547
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 136906058
N-(2-chlorophenyl)-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162749

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136865666) is N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AIRMAAKHAFRZRL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c25-16-8-7-15(11-26)21(10-16)28-22(32)14-34-24-30-29-23(31(24)13-17-4-3-9-33-17)19-12-27-20-6-2-1-5-18(19)20/h1-2,5-8,10,12,17,27H,3-4,9,13-14H2,(H,28,32)/t17-/m1/s1.
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.99 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136865666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).