2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

C19H25N5O2S — CID 18147013

IUPAC2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1C1CC1
InChIInChI=1S/C19H25N5O2S/c1-11-5-4-6-12(2)17(11)21-18(26)13(3)27-19-23-22-16(10-9-15(20)25)24(19)14-7-8-14/h4-6,13-14H,7-10H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyKJFOHSZGKHUXKM-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.77
Rot. Bonds8

About 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 18147013) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID18147013
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1C1CC1
InChIInChI=1S/C19H25N5O2S/c1-11-5-4-6-12(2)17(11)21-18(26)13(3)27-19-23-22-16(10-9-15(20)25)24(19)14-7-8-14/h4-6,13-14H,7-10H2,1-3H3,(H2,20,25)(H,21,26)
InChIKeyKJFOHSZGKHUXKM-UHFFFAOYSA-N
XLogP2.77
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8723433
3-[5-[1-(4-tert-butylphenyl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 42936194
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
CID 74222100
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 9308695
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 51258990
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46671199

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide (CID 18147013) is 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1nnc(CCC(N)=O)n1C1CC1.
What is the InChIKey of 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is KJFOHSZGKHUXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-11-5-4-6-12(2)17(11)21-18(26)13(3)27-19-23-22-16(10-9-15(20)25)24(19)14-7-8-14/h4-6,13-14H,7-10H2,1-3H3,(H2,20,25)(H,21,26).
What are the key properties of 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide?
2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 387.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 18147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).