cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C14H22N4O — CID 72901833

IUPACcyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1ncnc1[C@@H]1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C14H22N4O/c1-17-13(15-10-16-17)12-8-5-9-18(12)14(19)11-6-3-2-4-7-11/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyZXGBWBZAECTVOT-LBPRGKRZSA-N
MW262.36 g/mol
LogP2.06
Rot. Bonds2

About cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 72901833) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID72901833
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Namecyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCn1ncnc1[C@@H]1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C14H22N4O/c1-17-13(15-10-16-17)12-8-5-9-18(12)14(19)11-6-3-2-4-7-11/h10-12H,2-9H2,1H3/t12-/m0/s1
InChIKeyZXGBWBZAECTVOT-LBPRGKRZSA-N
XLogP2.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopentanecarboxamide
CID 45199342
3-cyclohexyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 53516626
Cyclopentyl-[3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196059
Cyclopentyl-[4-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192598
N-methyl-N-(1-methylpiperidin-4-yl)-3-{1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide
CID 72877924
2-Cyclopentyl-1-[2-(4-propyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 87052136
3-Cyclopentyl-1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]piperidin-1-YL}propan-1-one
CID 87052156
2-Cyclopentyl-1-{2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]piperidin-1-YL}ethan-1-one
CID 87052175
1-Cyclopentanecarbonyl-2-[4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]piperidine
CID 87052182
1-{3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-3-methyl-1-butanone
CID 91924099
Cyclopentyl-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 110196052
2-Cyclohexyl-1-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110196053

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 72901833) is cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is Cn1ncnc1[C@@H]1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZXGBWBZAECTVOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O/c1-17-13(15-10-16-17)12-8-5-9-18(12)14(19)11-6-3-2-4-7-11/h10-12H,2-9H2,1H3/t12-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 262.36 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-2-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72901833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).