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

C13H20N6OS — CID 136540530

IUPAC3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
SMILESCN(Cc1cscn1)C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C13H20N6OS/c1-13(2,3)19-11(15-8-17-19)5-14-12(20)18(4)6-10-7-21-9-16-10/h7-9H,5-6H2,1-4H3,(H,14,20)
InChIKeyTUDOVABPHGTFMW-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.83
Rot. Bonds4

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

3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea (PubChem CID 136540530) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
PubChem CID136540530
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
SMILESCN(Cc1cscn1)C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C13H20N6OS/c1-13(2,3)19-11(15-8-17-19)5-14-12(20)18(4)6-10-7-21-9-16-10/h7-9H,5-6H2,1-4H3,(H,14,20)
InChIKeyTUDOVABPHGTFMW-UHFFFAOYSA-N
XLogP1.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 46985118
N-[4-[(5-tert-butyltetrazol-1-yl)methyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 47460989
N-methyl-N-[4-[(5-propan-2-yltetrazol-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 53538596
4-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53573122
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71893474
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71893483
1-[[2-(Dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 71981676
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50954365
N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 50968656
1-[2-(4-Methyl-1,3-thiazol-2-yl)propyl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 75505191
1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 77087286
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795192

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea?
The IUPAC name of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea (CID 136540530) is 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea.
What is the SMILES notation for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea?
The canonical SMILES for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea is CN(Cc1cscn1)C(=O)NCc1ncnn1C(C)(C)C.
What is the InChIKey of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea?
The InChIKey is TUDOVABPHGTFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-13(2,3)19-11(15-8-17-19)5-14-12(20)18(4)6-10-7-21-9-16-10/h7-9H,5-6H2,1-4H3,(H,14,20).
What are the key properties of 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea?
3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea has a molecular weight of 308.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea is sourced from PubChem (CID 136540530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).