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

C9H17N5O — CID 103882156

IUPAC1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnc(CNC(=O)NC(C)(C)C)n1
InChIInChI=1S/C9H17N5O/c1-9(2,3)12-8(15)10-5-7-11-6-14(4)13-7/h6H,5H2,1-4H3,(H2,10,12,15)
InChIKeyJMTHBKVWTHMHPG-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.41
Rot. Bonds2

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

1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 103882156) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID103882156
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCn1cnc(CNC(=O)NC(C)(C)C)n1
InChIInChI=1S/C9H17N5O/c1-9(2,3)12-8(15)10-5-7-11-6-14(4)13-7/h6H,5H2,1-4H3,(H2,10,12,15)
InChIKeyJMTHBKVWTHMHPG-UHFFFAOYSA-N
XLogP0.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 59539259
2-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 82412851
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
1-ethyl-1-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103885543
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 103883571
(2R)-4-hydroxy-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 114126255
1-[2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 103882141
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
2-cyano-2-ethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 114125429
2-ethoxy-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103884853
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 103882156) is 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea is Cn1cnc(CNC(=O)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is JMTHBKVWTHMHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-9(2,3)12-8(15)10-5-7-11-6-14(4)13-7/h6H,5H2,1-4H3,(H2,10,12,15).
What are the key properties of 1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea?
1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 211.27 g/mol, XLogP of 0.41, 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-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 103882156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).