(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C15H17N5O2S — CID 125431106

IUPAC(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOCc1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-22-9-13-16-15(19-18-13)17-14(21)8-12(11-4-7-23-10-11)20-5-2-3-6-20/h2-7,10,12H,8-9H2,1H3,(H2,16,17,18,19,21)/t12-/m1/s1
InChIKeyKGOTWDJHHYATSJ-GFCCVEGCSA-N
MW331.40 g/mol
LogP2.43
Rot. Bonds7

About (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125431106) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125431106
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOCc1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)n[nH]1
InChIInChI=1S/C15H17N5O2S/c1-22-9-13-16-15(19-18-13)17-14(21)8-12(11-4-7-23-10-11)20-5-2-3-6-20/h2-7,10,12H,8-9H2,1H3,(H2,16,17,18,19,21)/t12-/m1/s1
InChIKeyKGOTWDJHHYATSJ-GFCCVEGCSA-N
XLogP2.43
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434169
N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962696
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963487
N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
(3R)-N-(2-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434250
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431879
3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide
CID 110204742
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963509
N-(1-methylindol-5-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121240660
(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125434279

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125431106) is (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is COCc1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)n[nH]1.
What is the InChIKey of (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is KGOTWDJHHYATSJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-22-9-13-16-15(19-18-13)17-14(21)8-12(11-4-7-23-10-11)20-5-2-3-6-20/h2-7,10,12H,8-9H2,1H3,(H2,16,17,18,19,21)/t12-/m1/s1.
What are the key properties of (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 331.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).