N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C24H33N7OS — CID 55554817

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)n1C1CCCC1
InChIInChI=1S/C24H33N7OS/c1-16-15-18(21-22(26-16)30-14-7-3-4-11-19(30)27-21)23(32)25-13-8-12-20-28-29-24(33-2)31(20)17-9-5-6-10-17/h15,17H,3-14H2,1-2H3,(H,25,32)
InChIKeyCQEWSDVHOOKITE-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.26
Rot. Bonds7

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 55554817) has the molecular formula C24H33N7OS and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID55554817
Molecular FormulaC24H33N7OS
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)n1C1CCCC1
InChIInChI=1S/C24H33N7OS/c1-16-15-18(21-22(26-16)30-14-7-3-4-11-19(30)27-21)23(32)25-13-8-12-20-28-29-24(33-2)31(20)17-9-5-6-10-17/h15,17H,3-14H2,1-2H3,(H,25,32)
InChIKeyCQEWSDVHOOKITE-UHFFFAOYSA-N
XLogP4.26
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 55554817) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is CSc1nnc(CCCNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is CQEWSDVHOOKITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7OS/c1-16-15-18(21-22(26-16)30-14-7-3-4-11-19(30)27-21)23(32)25-13-8-12-20-28-29-24(33-2)31(20)17-9-5-6-10-17/h15,17H,3-14H2,1-2H3,(H,25,32).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 55554817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).