4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane

C24H41N5OS — CID 143704872

IUPAC4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane
SMILESCC(C)c1n[nH]c(=O)n1C(C)CC1CCC(C)N1CCC(N)c1ccccc1.CSC
InChIInChI=1S/C22H35N5O.C2H6S/c1-15(2)21-24-25-22(28)27(21)17(4)14-19-11-10-16(3)26(19)13-12-20(23)18-8-6-5-7-9-18;1-3-2/h5-9,15-17,19-20H,10-14,23H2,1-4H3,(H,25,28);1-2H3
InChIKeyPCGXNSUABBRECX-UHFFFAOYSA-N
MW447.69 g/mol
LogP4.57
Rot. Bonds8

About 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane

4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane (PubChem CID 143704872) has the molecular formula C24H41N5OS and a molecular weight of 447.69 g/mol. Its IUPAC name is 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane.

Molecular Properties

Compound Name4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane
PubChem CID143704872
Molecular FormulaC24H41N5OS
Molecular Weight447.69 g/mol
Exact Mass447.30
IUPAC Name4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane
SMILESCC(C)c1n[nH]c(=O)n1C(C)CC1CCC(C)N1CCC(N)c1ccccc1.CSC
InChIInChI=1S/C22H35N5O.C2H6S/c1-15(2)21-24-25-22(28)27(21)17(4)14-19-11-10-16(3)26(19)13-12-20(23)18-8-6-5-7-9-18;1-3-2/h5-9,15-17,19-20H,10-14,23H2,1-4H3,(H,25,28);1-2H3
InChIKeyPCGXNSUABBRECX-UHFFFAOYSA-N
XLogP4.57
TPSA79.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane?
The IUPAC name of 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane (CID 143704872) is 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane.
What is the SMILES notation for 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane?
The canonical SMILES for 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane is CC(C)c1n[nH]c(=O)n1C(C)CC1CCC(C)N1CCC(N)c1ccccc1.CSC.
What is the InChIKey of 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane?
The InChIKey is PCGXNSUABBRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.C2H6S/c1-15(2)21-24-25-22(28)27(21)17(4)14-19-11-10-16(3)26(19)13-12-20(23)18-8-6-5-7-9-18;1-3-2/h5-9,15-17,19-20H,10-14,23H2,1-4H3,(H,25,28);1-2H3.
What are the key properties of 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane?
4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane has a molecular weight of 447.69 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-3-propan-2-yl-1H-1,2,4-triazol-5-one;methylsulfanylmethane is sourced from PubChem (CID 143704872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).