(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

C20H25N5OS — CID 135840129

IUPAC(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C20H25N5OS/c1-12(2)10-22-19(26)13(3)27-20-24-23-18(25(20)14-8-9-14)16-11-21-17-7-5-4-6-15(16)17/h4-7,11-14,21H,8-10H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyCVJQUKCHDPBXMZ-ZDUSSCGKSA-N
MW383.52 g/mol
LogP4.01
Rot. Bonds7

About (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide

(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (PubChem CID 135840129) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
PubChem CID135840129
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1
InChIInChI=1S/C20H25N5OS/c1-12(2)10-22-19(26)13(3)27-20-24-23-18(25(20)14-8-9-14)16-11-21-17-7-5-4-6-15(16)17/h4-7,11-14,21H,8-10H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyCVJQUKCHDPBXMZ-ZDUSSCGKSA-N
XLogP4.01
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724608
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 135892354
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398
(2R)-N-cyclohexyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135724611
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724584
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 135724585
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 135724616
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 136772420
(2R)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 136772177
3-[4-cyclopropyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135623263
2-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxamide
CID 169054028
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 135623476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide (CID 135840129) is (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1.
What is the InChIKey of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
The InChIKey is CVJQUKCHDPBXMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-12(2)10-22-19(26)13(3)27-20-24-23-18(25(20)14-8-9-14)16-11-21-17-7-5-4-6-15(16)17/h4-7,11-14,21H,8-10H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide?
(2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide has a molecular weight of 383.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 135840129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).