(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine

C13H25N5 — CID 124752864

IUPAC(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine
SMILESCCc1n[nH]c(CN2CCN(C(C)C)[C@@H](C)C2)n1
InChIInChI=1S/C13H25N5/c1-5-12-14-13(16-15-12)9-17-6-7-18(10(2)3)11(4)8-17/h10-11H,5-9H2,1-4H3,(H,14,15,16)/t11-/m0/s1
InChIKeyKNEGNHVHUUODTR-NSHDSACASA-N
MW251.38 g/mol
LogP1.28
Rot. Bonds4

About (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine

(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine (PubChem CID 124752864) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine
PubChem CID124752864
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine
SMILESCCc1n[nH]c(CN2CCN(C(C)C)[C@@H](C)C2)n1
InChIInChI=1S/C13H25N5/c1-5-12-14-13(16-15-12)9-17-6-7-18(10(2)3)11(4)8-17/h10-11H,5-9H2,1-4H3,(H,14,15,16)/t11-/m0/s1
InChIKeyKNEGNHVHUUODTR-NSHDSACASA-N
XLogP1.28
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine 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

1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
1-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine
CID 54592592
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757605
1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 71757606
1-[5-(butan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 86775457
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 91662957
(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 119056912
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperazine dihydrochloride
CID 121552793
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 139022449
(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
CID 155970867
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 61276907
2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-carboxamide
CID 110194762

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine?
The IUPAC name of (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine (CID 124752864) is (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine.
What is the SMILES notation for (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine?
The canonical SMILES for (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine is CCc1n[nH]c(CN2CCN(C(C)C)[C@@H](C)C2)n1.
What is the InChIKey of (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine?
The InChIKey is KNEGNHVHUUODTR-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N5/c1-5-12-14-13(16-15-12)9-17-6-7-18(10(2)3)11(4)8-17/h10-11H,5-9H2,1-4H3,(H,14,15,16)/t11-/m0/s1.
What are the key properties of (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine?
(2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine has a molecular weight of 251.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 124752864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).