1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C10H19N5O — CID 115585810

IUPAC1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC(C)(C)C)c1nncn1C
InChIInChI=1S/C10H19N5O/c1-7(8-14-11-6-15(8)5)12-9(16)13-10(2,3)4/h6-7H,1-5H3,(H2,12,13,16)
InChIKeyWHYCMBIDLMFAGW-UHFFFAOYSA-N
MW225.30 g/mol
LogP0.97
Rot. Bonds2

About 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 115585810) has the molecular formula C10H19N5O and a molecular weight of 225.30 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID115585810
Molecular FormulaC10H19N5O
Molecular Weight225.30 g/mol
Exact Mass225.16
IUPAC Name1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)NC(C)(C)C)c1nncn1C
InChIInChI=1S/C10H19N5O/c1-7(8-14-11-6-15(8)5)12-9(16)13-10(2,3)4/h6-7H,1-5H3,(H2,12,13,16)
InChIKeyWHYCMBIDLMFAGW-UHFFFAOYSA-N
XLogP0.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
CID 82821196
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
1-[(1R)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95331761
2-(ethylamino)-2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 62833078
(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 80757366
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
CID 95636183
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 115585810) is 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)NC(C)(C)C)c1nncn1C.
What is the InChIKey of 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is WHYCMBIDLMFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O/c1-7(8-14-11-6-15(8)5)12-9(16)13-10(2,3)4/h6-7H,1-5H3,(H2,12,13,16).
What are the key properties of 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 225.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 115585810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).