1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine

C12H23N5 — CID 72900544

IUPAC1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine
SMILESCC(CCc1ncnn1C)N1CCN(C)CC1
InChIInChI=1S/C12H23N5/c1-11(17-8-6-15(2)7-9-17)4-5-12-13-10-14-16(12)3/h10-11H,4-9H2,1-3H3
InChIKeyDHJKZVLUJOOZHJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.38
Rot. Bonds4

About 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine

1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine (PubChem CID 72900544) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine
PubChem CID72900544
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine
SMILESCC(CCc1ncnn1C)N1CCN(C)CC1
InChIInChI=1S/C12H23N5/c1-11(17-8-6-15(2)7-9-17)4-5-12-13-10-14-16(12)3/h10-11H,4-9H2,1-3H3
InChIKeyDHJKZVLUJOOZHJ-UHFFFAOYSA-N
XLogP0.38
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 15669971
4-(3-ethyl-4H-1,2,4-triazol-4-yl)piperidine
CID 83282897
2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]piperidine
CID 54592632
2-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 71695325
Hexazole
CID 3083863
4-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
CID 53625621
N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-3-amine
CID 56702202
4-(diethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 72153018
5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 54592620
2-ethyl-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 54592621
2-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine hydrochloride
CID 156593528
1-cyclohexyl-4-(4-isopropyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192541

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine?
The IUPAC name of 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine (CID 72900544) is 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine?
The canonical SMILES for 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine is CC(CCc1ncnn1C)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine?
The InChIKey is DHJKZVLUJOOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-11(17-8-6-15(2)7-9-17)4-5-12-13-10-14-16(12)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine?
1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine has a molecular weight of 237.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine is sourced from PubChem (CID 72900544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).