1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine

C13H21N5 — CID 79097206

IUPAC1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCc1nnc(Cn2ccc(C(N)C(C)C)c2)n1C
InChIInChI=1S/C13H21N5/c1-9(2)13(14)11-5-6-18(7-11)8-12-16-15-10(3)17(12)4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyCWWCZBJNIRUANL-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.63
Rot. Bonds4

About 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine

1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine (PubChem CID 79097206) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
PubChem CID79097206
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCc1nnc(Cn2ccc(C(N)C(C)C)c2)n1C
InChIInChI=1S/C13H21N5/c1-9(2)13(14)11-5-6-18(7-11)8-12-16-15-10(3)17(12)4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyCWWCZBJNIRUANL-UHFFFAOYSA-N
XLogP1.63
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097685
1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79096953
N-[[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66405951
2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]acetamide
CID 79096871
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098047
2-methyl-1-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrol-3-yl]propan-1-amine
CID 114279094
2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79097204
1-[1-(methoxymethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097964
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097208
1-[1-[(6-methoxy-2-pyridinyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097126
2-[[3-(1-amino-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097872
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097038

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine (CID 79097206) is 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine is Cc1nnc(Cn2ccc(C(N)C(C)C)c2)n1C.
What is the InChIKey of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The InChIKey is CWWCZBJNIRUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-9(2)13(14)11-5-6-18(7-11)8-12-16-15-10(3)17(12)4/h5-7,9,13H,8,14H2,1-4H3.
What are the key properties of 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 79097206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).