3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine

C26H31N5OS — CID 139298248

IUPAC3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIInChI=1S/C26H31N5OS/c1-19(2)28-15-6-8-21-12-13-23(16-20(21)3)32-18-25-29-30-26(33-24-10-4-5-11-24)31(25)22-9-7-14-27-17-22/h7,9,12-14,16-17,19,24,28H,4-5,10-11,15,18H2,1-3H3
InChIKeyHDMRXIDIJWESIK-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine

3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine (PubChem CID 139298248) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
PubChem CID139298248
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine
SMILESCc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C
InChIInChI=1S/C26H31N5OS/c1-19(2)28-15-6-8-21-12-13-23(16-20(21)3)32-18-25-29-30-26(33-24-10-4-5-11-24)31(25)22-9-7-14-27-17-22/h7,9,12-14,16-17,19,24,28H,4-5,10-11,15,18H2,1-3H3
InChIKeyHDMRXIDIJWESIK-UHFFFAOYSA-N
XLogP4.93
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The IUPAC name of 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine (CID 139298248) is 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine is Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCNC(C)C.
What is the InChIKey of 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
The InChIKey is HDMRXIDIJWESIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-19(2)28-15-6-8-21-12-13-23(16-20(21)3)32-18-25-29-30-26(33-24-10-4-5-11-24)31(25)22-9-7-14-27-17-22/h7,9,12-14,16-17,19,24,28H,4-5,10-11,15,18H2,1-3H3.
What are the key properties of 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine?
3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine has a molecular weight of 461.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-propan-2-ylprop-2-yn-1-amine is sourced from PubChem (CID 139298248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).