1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

C17H21N5OS — CID 71977248

IUPAC1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCc1ccc(CN(C)C(=O)NCCCc2nnc3ccccn23)s1
InChIInChI=1S/C17H21N5OS/c1-13-8-9-14(24-13)12-21(2)17(23)18-10-5-7-16-20-19-15-6-3-4-11-22(15)16/h3-4,6,8-9,11H,5,7,10,12H2,1-2H3,(H,18,23)
InChIKeyNRXNZUQATYMNPO-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.87
Rot. Bonds6

About 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea

1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (PubChem CID 71977248) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
PubChem CID71977248
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
SMILESCc1ccc(CN(C)C(=O)NCCCc2nnc3ccccn23)s1
InChIInChI=1S/C17H21N5OS/c1-13-8-9-14(24-13)12-21(2)17(23)18-10-5-7-16-20-19-15-6-3-4-11-22(15)16/h3-4,6,8-9,11H,5,7,10,12H2,1-2H3,(H,18,23)
InChIKeyNRXNZUQATYMNPO-UHFFFAOYSA-N
XLogP2.87
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiophene-2-carboxamide
CID 91947820
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 119069048
5-methoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]furan-2-carboxamide
CID 91793630
2-(4-ethylpiperazin-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131926706
cis-(1R,2S)-2-(5-methylthiophen-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95273551
2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91772735
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-benzofuran-2-carboxamide
CID 91947627
4-(2-acetylhydrazinyl)-4-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 91947749
2-[[ethylamino-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767054
2,6-dichloro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947806
3-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947680
2-thiophen-3-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131933799

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea (CID 71977248) is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea.
What is the SMILES notation for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The canonical SMILES for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is Cc1ccc(CN(C)C(=O)NCCCc2nnc3ccccn23)s1.
What is the InChIKey of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
The InChIKey is NRXNZUQATYMNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-13-8-9-14(24-13)12-21(2)17(23)18-10-5-7-16-20-19-15-6-3-4-11-22(15)16/h3-4,6,8-9,11H,5,7,10,12H2,1-2H3,(H,18,23).
What are the key properties of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea?
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea has a molecular weight of 343.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 71977248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).