2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide

C12H21N5O — CID 54872748

IUPAC2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(N)C(=O)N(C)Cc1nnc2n1CCC2
InChIInChI=1S/C12H21N5O/c1-8(2)11(13)12(18)16(3)7-10-15-14-9-5-4-6-17(9)10/h8,11H,4-7,13H2,1-3H3
InChIKeyJBWPHGXNSYDZKO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.17
Rot. Bonds4

About 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide

2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide (PubChem CID 54872748) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
PubChem CID54872748
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)C(N)C(=O)N(C)Cc1nnc2n1CCC2
InChIInChI=1S/C12H21N5O/c1-8(2)11(13)12(18)16(3)7-10-15-14-9-5-4-6-17(9)10/h8,11H,4-7,13H2,1-3H3
InChIKeyJBWPHGXNSYDZKO-UHFFFAOYSA-N
XLogP0.17
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazol-3-yl)propan-1-amine
CID 43142798
4-acetamido-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 53514334
3-cyclohexyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 53516626
2-acetamido-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
CID 53521520
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 53526240
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]butanamide
CID 60763780
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
Sdccgsbi-0662674.P001
CID 118740461
(3-tert-butyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-5-yl)-pyrrolidin-1-ylmethanone
CID 118740464
Sdccgsbi-0662644.P001
CID 118740491

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide (CID 54872748) is 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide is CC(C)C(N)C(=O)N(C)Cc1nnc2n1CCC2.
What is the InChIKey of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide?
The InChIKey is JBWPHGXNSYDZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-8(2)11(13)12(18)16(3)7-10-15-14-9-5-4-6-17(9)10/h8,11H,4-7,13H2,1-3H3.
What are the key properties of 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide?
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide has a molecular weight of 251.33 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 54872748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).