(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide

C12H21N5O2S — CID 9379495

IUPAC(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CSc1nncn1CC
InChIInChI=1S/C12H21N5O2S/c1-4-6-13-11(19)9(3)15-10(18)7-20-12-16-14-8-17(12)5-2/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,18)/t9-/m0/s1
InChIKeyCLMRVXGKHANAQV-VIFPVBQESA-N
MW299.40 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 9379495) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide
PubChem CID9379495
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CSc1nncn1CC
InChIInChI=1S/C12H21N5O2S/c1-4-6-13-11(19)9(3)15-10(18)7-20-12-16-14-8-17(12)5-2/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,18)/t9-/m0/s1
InChIKeyCLMRVXGKHANAQV-VIFPVBQESA-N
XLogP0.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2374457
N-cyclopentyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464817
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3903717
N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-(propylthio)acetamide
CID 91832291
2-[3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 25640156
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78759418
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 133799942
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 133851724
N-cyclopropyl-2-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 53581637
N-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71797992
N-[2-(4-methyl-4H-1,2,4-triazol-3-ylthio)ethyl]-(R)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986292
2-[(4-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 54298119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide (CID 9379495) is (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)CSc1nncn1CC.
What is the InChIKey of (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide?
The InChIKey is CLMRVXGKHANAQV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-6-13-11(19)9(3)15-10(18)7-20-12-16-14-8-17(12)5-2/h8-9H,4-7H2,1-3H3,(H,13,19)(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide has a molecular weight of 299.40 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 9379495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).