N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine

C12H22N4 — CID 43748043

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNC(C)c1nnc2n1CCC2
InChIInChI=1S/C12H22N4/c1-4-9(2)8-13-10(3)12-15-14-11-6-5-7-16(11)12/h9-10,13H,4-8H2,1-3H3
InChIKeyPKTFWSLLMDILPZ-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.92
Rot. Bonds5

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine (PubChem CID 43748043) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine
PubChem CID43748043
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNC(C)c1nnc2n1CCC2
InChIInChI=1S/C12H22N4/c1-4-9(2)8-13-10(3)12-15-14-11-6-5-7-16(11)12/h9-10,13H,4-8H2,1-3H3
InChIKeyPKTFWSLLMDILPZ-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 16227468
3-(piperidin-4-yl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 43142797
2-methyl-1-(5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazol-3-yl)propan-1-amine
CID 43142798
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethylurea
CID 71931599
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 71990199
1-(cyclopropylmethyl)-3-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 72020819
methyl({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
CID 16227402
1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethan-1-amine
CID 16227920
3-(Aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole trihydrochloride
CID 44119672
3-(piperidin-3-yl)-6,7-dihydro-5H-pyrrolo(2,1-c)(1,2,4)triazole hydrochloride
CID 50988054
2-amino-N,3-dimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
CID 54872748

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine (CID 43748043) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine is CCC(C)CNC(C)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine?
The InChIKey is PKTFWSLLMDILPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-4-9(2)8-13-10(3)12-15-14-11-6-5-7-16(11)12/h9-10,13H,4-8H2,1-3H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylbutan-1-amine is sourced from PubChem (CID 43748043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).