1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C13H20N6OS — CID 119068577

IUPAC1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2csc(C(C)C)n2)n[nH]1
InChIInChI=1S/C13H20N6OS/c1-8(2)12-16-10(7-21-12)6-19(4)13(20)14-5-11-15-9(3)17-18-11/h7-8H,5-6H2,1-4H3,(H,14,20)(H,15,17,18)
InChIKeyDADABWKIPRQGIH-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.03
Rot. Bonds5

About 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 119068577) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID119068577
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2csc(C(C)C)n2)n[nH]1
InChIInChI=1S/C13H20N6OS/c1-8(2)12-16-10(7-21-12)6-19(4)13(20)14-5-11-15-9(3)17-18-11/h7-8H,5-6H2,1-4H3,(H,14,20)(H,15,17,18)
InChIKeyDADABWKIPRQGIH-UHFFFAOYSA-N
XLogP2.03
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795192
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide
CID 91764623
N-[trans-3-(5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]acetamide
CID 91785789
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 100702932
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 124512508
5-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 132383031
3-[(2-Tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
CID 136540530
1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 100702944
1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 119039846
4-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 167788103
4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]-1,3-thiazole-2-carboxamide
CID 167964913

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 119068577) is 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is Cc1nc(CNC(=O)N(C)Cc2csc(C(C)C)n2)n[nH]1.
What is the InChIKey of 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is DADABWKIPRQGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-8(2)12-16-10(7-21-12)6-19(4)13(20)14-5-11-15-9(3)17-18-11/h7-8H,5-6H2,1-4H3,(H,14,20)(H,15,17,18).
What are the key properties of 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 308.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 119068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).