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

C20H21N5OS — CID 71005914

IUPACN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCC1)c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-24(15-9-4-3-5-10-15)18(26)20(12-8-13-20)27-19-23-22-17(25(19)2)16-11-6-7-14-21-16/h3-7,9-11,14H,8,12-13H2,1-2H3
InChIKeyIQPNNDBWNOYBCZ-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.55
Rot. Bonds5

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

N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (PubChem CID 71005914) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
PubChem CID71005914
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCC1)c1ccccc1
InChIInChI=1S/C20H21N5OS/c1-24(15-9-4-3-5-10-15)18(26)20(12-8-13-20)27-19-23-22-17(25(19)2)16-11-6-7-14-21-16/h3-7,9-11,14H,8,12-13H2,1-2H3
InChIKeyIQPNNDBWNOYBCZ-UHFFFAOYSA-N
XLogP3.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.55
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-phenylcyclobutane-1-carboxamide?
The IUPAC name of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (CID 71005914) is N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-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-phenylcyclobutane-1-carboxamide?
The canonical SMILES for N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide is CN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCC1)c1ccccc1.
What is the InChIKey of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?
The InChIKey is IQPNNDBWNOYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-24(15-9-4-3-5-10-15)18(26)20(12-8-13-20)27-19-23-22-17(25(19)2)16-11-6-7-14-21-16/h3-7,9-11,14H,8,12-13H2,1-2H3.
What are the key properties of N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?
N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.55, 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-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 71005914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).