tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate

C15H26N4O3 — CID 167994554

IUPACtert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate
SMILESCn1c(CC2CCCCC2NC(=O)OC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(21)16-11-8-6-5-7-10(11)9-12-17-18-13(20)19(12)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,20)
InChIKeyBDQPWDYOCJIZAT-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate (PubChem CID 167994554) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate
PubChem CID167994554
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nametert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate
SMILESCn1c(CC2CCCCC2NC(=O)OC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C15H26N4O3/c1-15(2,3)22-14(21)16-11-8-6-5-7-10(11)9-12-17-18-13(20)19(12)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,20)
InChIKeyBDQPWDYOCJIZAT-UHFFFAOYSA-N
XLogP1.73
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

4-methyl-3-[[(1R,2R)-2-[(1-methylpiperidin-4-yl)methylamino]cyclohexyl]methyl]-1H-1,2,4-triazol-5-one
CID 139019479
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
CID 68804451
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
3-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]propanoic acid
CID 178190162
tert-butyl N-[(1R,2S)-2-[2-(methylamino)ethyl]cyclopentyl]carbamate
CID 178190157
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251921
tert-butyl N-[2-(cyclopropylmethylamino)cycloheptyl]carbamate
CID 103082520
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[2-[(2-ethylcyclohexyl)amino]cyclopentyl]carbamate
CID 107243819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate (CID 167994554) is tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate is Cn1c(CC2CCCCC2NC(=O)OC(C)(C)C)n[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate?
The InChIKey is BDQPWDYOCJIZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-15(2,3)22-14(21)16-11-8-6-5-7-10(11)9-12-17-18-13(20)19(12)4/h10-11H,5-9H2,1-4H3,(H,16,21)(H,18,20).
What are the key properties of tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 167994554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).