N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide

C19H19N5O2S — CID 2545997

IUPACN-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-23-11-5-8-15(23)18(26)20-16(25)12-27-19-22-21-17(13-9-10-13)24(19)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,25,26)
InChIKeyVGVOSUZPVDBGHY-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.53
Rot. Bonds6

About N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide

N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 2545997) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
PubChem CID2545997
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC NameN-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C19H19N5O2S/c1-23-11-5-8-15(23)18(26)20-16(25)12-27-19-22-21-17(13-9-10-13)24(19)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,25,26)
InChIKeyVGVOSUZPVDBGHY-UHFFFAOYSA-N
XLogP2.53
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide (CID 2545997) is N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VGVOSUZPVDBGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-23-11-5-8-15(23)18(26)20-16(25)12-27-19-22-21-17(13-9-10-13)24(19)14-6-3-2-4-7-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,25,26).
What are the key properties of N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide?
N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 2545997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).