(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C16H19N5OS — CID 125432260

IUPAC(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCn1cnc(CCNC(=O)C[C@H](c2ccsc2)n2cccc2)n1
InChIInChI=1S/C16H19N5OS/c1-20-12-18-15(19-20)4-6-17-16(22)10-14(13-5-9-23-11-13)21-7-2-3-8-21/h2-3,5,7-9,11-12,14H,4,6,10H2,1H3,(H,17,22)/t14-/m1/s1
InChIKeyFEEYPAVWCNZRBA-CQSZACIVSA-N
MW329.43 g/mol
LogP2.02
Rot. Bonds7

About (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125432260) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125432260
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCn1cnc(CCNC(=O)C[C@H](c2ccsc2)n2cccc2)n1
InChIInChI=1S/C16H19N5OS/c1-20-12-18-15(19-20)4-6-17-16(22)10-14(13-5-9-23-11-13)21-7-2-3-8-21/h2-3,5,7-9,11-12,14H,4,6,10H2,1H3,(H,17,22)/t14-/m1/s1
InChIKeyFEEYPAVWCNZRBA-CQSZACIVSA-N
XLogP2.02
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125432260) is (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is Cn1cnc(CCNC(=O)C[C@H](c2ccsc2)n2cccc2)n1.
What is the InChIKey of (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is FEEYPAVWCNZRBA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-20-12-18-15(19-20)4-6-17-16(22)10-14(13-5-9-23-11-13)21-7-2-3-8-21/h2-3,5,7-9,11-12,14H,4,6,10H2,1H3,(H,17,22)/t14-/m1/s1.
What are the key properties of (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 329.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).