N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

C21H23N5OS — CID 71005729

IUPACN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
SMILESCN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-25(16-10-4-3-5-11-16)19(27)21(13-7-8-14-21)28-20-24-23-18(26(20)2)17-12-6-9-15-22-17/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyFTDIFNVLGJHEGY-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.94
Rot. Bonds5

About N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (PubChem CID 71005729) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
PubChem CID71005729
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
SMILESCN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-25(16-10-4-3-5-11-16)19(27)21(13-7-8-14-21)28-20-24-23-18(26(20)2)17-12-6-9-15-22-17/h3-6,9-12,15H,7-8,13-14H2,1-2H3
InChIKeyFTDIFNVLGJHEGY-UHFFFAOYSA-N
XLogP3.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (CID 71005729) is N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is CN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCCC1)c1ccccc1.
What is the InChIKey of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
The InChIKey is FTDIFNVLGJHEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-25(16-10-4-3-5-11-16)19(27)21(13-7-8-14-21)28-20-24-23-18(26(20)2)17-12-6-9-15-22-17/h3-6,9-12,15H,7-8,13-14H2,1-2H3.
What are the key properties of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide?
N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 71005729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).