N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide

C15H21N5O2 — CID 962363

IUPACN-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)19-13(21)9-22-12-6-4-11(5-7-12)8-16-14-17-10-18-20-14/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18,20)
InChIKeyVOSBUKOWPQFLMM-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.71
Rot. Bonds6

About N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide (PubChem CID 962363) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
PubChem CID962363
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC NameN-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)19-13(21)9-22-12-6-4-11(5-7-12)8-16-14-17-10-18-20-14/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18,20)
InChIKeyVOSBUKOWPQFLMM-UHFFFAOYSA-N
XLogP1.71
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide (CID 962363) is N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide is CC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
The InChIKey is VOSBUKOWPQFLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)19-13(21)9-22-12-6-4-11(5-7-12)8-16-14-17-10-18-20-14/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18,20).
What are the key properties of N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide has a molecular weight of 303.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 962363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).