tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate

C17H31N5O2 — CID 75426575

IUPACtert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate
SMILESCc1nc(C)n(CC2CCCN(CCNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H31N5O2/c1-13-19-14(2)22(20-13)12-15-7-6-9-21(11-15)10-8-18-16(23)24-17(3,4)5/h15H,6-12H2,1-5H3,(H,18,23)
InChIKeyVNOWTNWHLTXWQA-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 75426575) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate
PubChem CID75426575
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Nametert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate
SMILESCc1nc(C)n(CC2CCCN(CCNC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H31N5O2/c1-13-19-14(2)22(20-13)12-15-7-6-9-21(11-15)10-8-18-16(23)24-17(3,4)5/h15H,6-12H2,1-5H3,(H,18,23)
InChIKeyVNOWTNWHLTXWQA-UHFFFAOYSA-N
XLogP2.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate (CID 75426575) is tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate is Cc1nc(C)n(CC2CCCN(CCNC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is VNOWTNWHLTXWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13-19-14(2)22(20-13)12-15-7-6-9-21(11-15)10-8-18-16(23)24-17(3,4)5/h15H,6-12H2,1-5H3,(H,18,23).
What are the key properties of tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 337.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 75426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).