N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

C20H23ClFN5OS — CID 4576817

IUPACN-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1
InChIInChI=1S/C20H23ClFN5OS/c1-4-5-9-23-18(28)11-29-20-25-19-24-12(2)14(13(3)27(19)26-20)10-15-16(21)7-6-8-17(15)22/h6-8H,4-5,9-11H2,1-3H3,(H,23,28)
InChIKeySIVYMMYXRCKVIZ-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.13
Rot. Bonds8

About N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4576817) has the molecular formula C20H23ClFN5OS and a molecular weight of 435.96 g/mol. Its IUPAC name is N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID4576817
Molecular FormulaC20H23ClFN5OS
Molecular Weight435.96 g/mol
Exact Mass435.13
IUPAC NameN-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1
InChIInChI=1S/C20H23ClFN5OS/c1-4-5-9-23-18(28)11-29-20-25-19-24-12(2)14(13(3)27(19)26-20)10-15-16(21)7-6-8-17(15)22/h6-8H,4-5,9-11H2,1-3H3,(H,23,28)
InChIKeySIVYMMYXRCKVIZ-UHFFFAOYSA-N
XLogP4.13
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 4576817) is N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nc2nc(C)c(Cc3c(F)cccc3Cl)c(C)n2n1.
What is the InChIKey of N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SIVYMMYXRCKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5OS/c1-4-5-9-23-18(28)11-29-20-25-19-24-12(2)14(13(3)27(19)26-20)10-15-16(21)7-6-8-17(15)22/h6-8H,4-5,9-11H2,1-3H3,(H,23,28).
What are the key properties of N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 435.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).