N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H19N5OS — CID 7267696

IUPACN-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)N(C(=O)CSc1nncn1-n1cccc1)c1ccccc1
InChIInChI=1S/C17H19N5OS/c1-14(2)22(15-8-4-3-5-9-15)16(23)12-24-17-19-18-13-21(17)20-10-6-7-11-20/h3-11,13-14H,12H2,1-2H3
InChIKeySGKYFNVNJRTNCO-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.92
Rot. Bonds6

About N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7267696) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7267696
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)N(C(=O)CSc1nncn1-n1cccc1)c1ccccc1
InChIInChI=1S/C17H19N5OS/c1-14(2)22(15-8-4-3-5-9-15)16(23)12-24-17-19-18-13-21(17)20-10-6-7-11-20/h3-11,13-14H,12H2,1-2H3
InChIKeySGKYFNVNJRTNCO-UHFFFAOYSA-N
XLogP2.92
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7267696) is N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)N(C(=O)CSc1nncn1-n1cccc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SGKYFNVNJRTNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-14(2)22(15-8-4-3-5-9-15)16(23)12-24-17-19-18-13-21(17)20-10-6-7-11-20/h3-11,13-14H,12H2,1-2H3.
What are the key properties of N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 341.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7267696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).