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

C15H29N5O2 — CID 107442304

IUPACtert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCCc1ncn[nH]1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N5O2/c1-11(2)12(9-17-14(21)22-15(3,4)5)8-16-7-6-13-18-10-19-20-13/h10-12,16H,6-9H2,1-5H3,(H,17,21)(H,18,19,20)
InChIKeyPWXGHTGNZWGPBW-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.73
Rot. Bonds8

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

tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate (PubChem CID 107442304) has the molecular formula C15H29N5O2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
PubChem CID107442304
Molecular FormulaC15H29N5O2
Molecular Weight311.43 g/mol
Exact Mass311.23
IUPAC Nametert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCCc1ncn[nH]1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29N5O2/c1-11(2)12(9-17-14(21)22-15(3,4)5)8-16-7-6-13-18-10-19-20-13/h10-12,16H,6-9H2,1-5H3,(H,17,21)(H,18,19,20)
InChIKeyPWXGHTGNZWGPBW-UHFFFAOYSA-N
XLogP1.73
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107442814
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
CID 125130901
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442018
tert-butyl N-[3-methyl-2-[(1H-pyrazol-4-ylamino)methyl]butyl]carbamate
CID 107441366
tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
tert-butyl N-[3-methyl-2-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate (CID 107442304) is tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate is CC(C)C(CNCCc1ncn[nH]1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate?
The InChIKey is PWXGHTGNZWGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O2/c1-11(2)12(9-17-14(21)22-15(3,4)5)8-16-7-6-13-18-10-19-20-13/h10-12,16H,6-9H2,1-5H3,(H,17,21)(H,18,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate has a molecular weight of 311.43 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).