N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine

C13H20N6 — CID 46995894

IUPACN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC=CCn1cc(CNCCCn2cncn2)c(C)n1
InChIInChI=1S/C13H20N6/c1-3-6-18-9-13(12(2)17-18)8-14-5-4-7-19-11-15-10-16-19/h3,9-11,14H,1,4-8H2,2H3
InChIKeyQTVMITCVWUMHNU-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.15
Rot. Bonds8

About N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 46995894) has the molecular formula C13H20N6 and a molecular weight of 260.35 g/mol. Its IUPAC name is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID46995894
Molecular FormulaC13H20N6
Molecular Weight260.35 g/mol
Exact Mass260.17
IUPAC NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESC=CCn1cc(CNCCCn2cncn2)c(C)n1
InChIInChI=1S/C13H20N6/c1-3-6-18-9-13(12(2)17-18)8-14-5-4-7-19-11-15-10-16-19/h3,9-11,14H,1,4-8H2,2H3
InChIKeyQTVMITCVWUMHNU-UHFFFAOYSA-N
XLogP1.15
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)ethanamine
CID 46993306
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
CID 46982598
N-[(1,3-dimethylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107007071
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595326
(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
CID 46986039
N',N'-diethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 122166054

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 46995894) is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine is C=CCn1cc(CNCCCn2cncn2)c(C)n1.
What is the InChIKey of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is QTVMITCVWUMHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6/c1-3-6-18-9-13(12(2)17-18)8-14-5-4-7-19-11-15-10-16-19/h3,9-11,14H,1,4-8H2,2H3.
What are the key properties of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 260.35 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 46995894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).