3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

C12H16N4S — CID 131889257

IUPAC3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESc1csc(Cc2nc(CN3CCCC3)n[nH]2)c1
InChIInChI=1S/C12H16N4S/c1-2-6-16(5-1)9-12-13-11(14-15-12)8-10-4-3-7-17-10/h3-4,7H,1-2,5-6,8-9H2,(H,13,14,15)
InChIKeyKFIKBWDDWLJWHJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.05
Rot. Bonds4

About 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole

3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (PubChem CID 131889257) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
PubChem CID131889257
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
SMILESc1csc(Cc2nc(CN3CCCC3)n[nH]2)c1
InChIInChI=1S/C12H16N4S/c1-2-6-16(5-1)9-12-13-11(14-15-12)8-10-4-3-7-17-10/h3-4,7H,1-2,5-6,8-9H2,(H,13,14,15)
InChIKeyKFIKBWDDWLJWHJ-UHFFFAOYSA-N
XLogP2.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 61336540
cyclohexyl-[(2S)-2-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 131940643
formic acid;1-[[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methyl]azepane
CID 154913533
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
N-[4-(azepan-1-yl)phenyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607597
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 94192131
N-carbamoyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607429
5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 118564355
1-(thiophen-2-ylmethyl)piperazine
CID 566208
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 130636516
3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568457

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole (CID 131889257) is 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is c1csc(Cc2nc(CN3CCCC3)n[nH]2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
The InChIKey is KFIKBWDDWLJWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-6-16(5-1)9-12-13-11(14-15-12)8-10-4-3-7-17-10/h3-4,7H,1-2,5-6,8-9H2,(H,13,14,15).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole?
3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole has a molecular weight of 248.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 131889257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).