tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate

C18H25N5O2 — CID 175891412

IUPACtert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2cnc(-c3ccccn3)n2)C1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)21-13-7-6-8-14(11-13)23-12-20-16(22-23)15-9-4-5-10-19-15/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyHMYZZMFKTVFTQE-KGLIPLIRSA-N
MW343.43 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate (PubChem CID 175891412) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
PubChem CID175891412
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2cnc(-c3ccccn3)n2)C1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)21-13-7-6-8-14(11-13)23-12-20-16(22-23)15-9-4-5-10-19-15/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1
InChIKeyHMYZZMFKTVFTQE-KGLIPLIRSA-N
XLogP3.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl N-[3-(2-pyridin-2-ylethylamino)cyclohexyl]carbamate
CID 103719994
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[4-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 86277343
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
CID 124675025
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[1-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
CID 47716505
tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
CID 141424903
tert-butyl N-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 98232041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate (CID 175891412) is tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](n2cnc(-c3ccccn3)n2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate?
The InChIKey is HMYZZMFKTVFTQE-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)21-13-7-6-8-14(11-13)23-12-20-16(22-23)15-9-4-5-10-19-15/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,21,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate has a molecular weight of 343.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 175891412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).