4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine

C16H20N6O — CID 3334245

IUPAC4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCOCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C16H20N6O/c1-12-19-20-16(21(12)9-6-10-23-2)14-11-18-22(15(14)17)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,17H2,1-2H3
InChIKeyIHYMWNKIPGOZDC-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.06
Rot. Bonds6

About 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine

4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (PubChem CID 3334245) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
PubChem CID3334245
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine
SMILESCOCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C16H20N6O/c1-12-19-20-16(21(12)9-6-10-23-2)14-11-18-22(15(14)17)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,17H2,1-2H3
InChIKeyIHYMWNKIPGOZDC-UHFFFAOYSA-N
XLogP2.06
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The IUPAC name of 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine (CID 3334245) is 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is COCCCn1c(C)nnc1-c1cnn(-c2ccccc2)c1N.
What is the InChIKey of 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
The InChIKey is IHYMWNKIPGOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-12-19-20-16(21(12)9-6-10-23-2)14-11-18-22(15(14)17)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10,17H2,1-2H3.
What are the key properties of 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine?
4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine has a molecular weight of 312.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 3334245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).