1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole

C16H20N6S — CID 72918088

IUPAC1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
SMILESc1cnn(CCn2cc(-c3cc(CN4CCCC4)cs3)nn2)c1
InChIInChI=1S/C16H20N6S/c1-2-6-20(5-1)11-14-10-16(23-13-14)15-12-22(19-18-15)9-8-21-7-3-4-17-21/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2
InChIKeyGXLUEPCZHRSMCD-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.50
Rot. Bonds6

About 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole

1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole (PubChem CID 72918088) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
PubChem CID72918088
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC Name1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole
SMILESc1cnn(CCn2cc(-c3cc(CN4CCCC4)cs3)nn2)c1
InChIInChI=1S/C16H20N6S/c1-2-6-20(5-1)11-14-10-16(23-13-14)15-12-22(19-18-15)9-8-21-7-3-4-17-21/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2
InChIKeyGXLUEPCZHRSMCD-UHFFFAOYSA-N
XLogP2.50
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-pyridin-3-yl-N-(thiophen-2-ylmethyl)methanamine
CID 25806234
1-(1H-pyrazol-1-ylacetyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
CID 28954177
1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)methanamine
CID 46982724
1-Methyl-3-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 97519206
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 118743310
1-Benzyl-4-thiophen-2-yltriazole
CID 11715687
1-Benzyl-4-(thiophen-3-yl)-1 h-1,2,3-triazole
CID 101551686
1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 42242133
1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole
CID 52503676
N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}ethanamine
CID 77088431
(3R)-3-[[4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazol-1-yl]methyl]thiolane 1,1-dioxide
CID 97123089
1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine
CID 122131133

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole (CID 72918088) is 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole is c1cnn(CCn2cc(-c3cc(CN4CCCC4)cs3)nn2)c1.
What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
The InChIKey is GXLUEPCZHRSMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-2-6-20(5-1)11-14-10-16(23-13-14)15-12-22(19-18-15)9-8-21-7-3-4-17-21/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2.
What are the key properties of 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole?
1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole has a molecular weight of 328.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylethyl)-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]triazole is sourced from PubChem (CID 72918088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).