N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H16BrN5OS — CID 6465613

IUPACN-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1
InChIInChI=1S/C14H16BrN5OS/c1-2-20-13(9-3-4-9)18-19-14(20)22-8-12(21)17-11-6-5-10(15)7-16-11/h5-7,9H,2-4,8H2,1H3,(H,16,17,21)
InChIKeyODWZREZSCPWQLR-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.06
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6465613) has the molecular formula C14H16BrN5OS and a molecular weight of 382.29 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6465613
Molecular FormulaC14H16BrN5OS
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1
InChIInChI=1S/C14H16BrN5OS/c1-2-20-13(9-3-4-9)18-19-14(20)22-8-12(21)17-11-6-5-10(15)7-16-11/h5-7,9H,2-4,8H2,1H3,(H,16,17,21)
InChIKeyODWZREZSCPWQLR-UHFFFAOYSA-N
XLogP3.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6465613) is N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C1CC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ODWZREZSCPWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5OS/c1-2-20-13(9-3-4-9)18-19-14(20)22-8-12(21)17-11-6-5-10(15)7-16-11/h5-7,9H,2-4,8H2,1H3,(H,16,17,21).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 382.29 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6465613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).