[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone

C16H20N4OS — CID 87052153

IUPAC[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C16H20N4OS/c21-16(14-5-3-9-22-14)20-8-2-1-4-13(20)15-18-17-11-19(15)10-12-6-7-12/h3,5,9,11-13H,1-2,4,6-8,10H2
InChIKeyXUXBRADVPZTTKK-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.12
Rot. Bonds4

About [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 87052153) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID87052153
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C16H20N4OS/c21-16(14-5-3-9-22-14)20-8-2-1-4-13(20)15-18-17-11-19(15)10-12-6-7-12/h3,5,9,11-13H,1-2,4,6-8,10H2
InChIKeyXUXBRADVPZTTKK-UHFFFAOYSA-N
XLogP3.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052242
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 163340127
[2-(7-methylimidazo[1,5-c]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 91800754
[(2R)-2-(7-methylimidazo[1,5-c]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 124680272
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
3-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]sulfonylpyridine
CID 87052217
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
[2-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 110118350
6-(cyclohexylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681630

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone (CID 87052153) is [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCCC1c1nncn1CC1CC1.
What is the InChIKey of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XUXBRADVPZTTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-16(14-5-3-9-22-14)20-8-2-1-4-13(20)15-18-17-11-19(15)10-12-6-7-12/h3,5,9,11-13H,1-2,4,6-8,10H2.
What are the key properties of [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone?
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 316.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 87052153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).