1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

C12H15N9OS — CID 118783022

IUPAC1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2c(NC(=O)NCCSc3nnnn3C)cccn2n1
InChIInChI=1S/C12H15N9OS/c1-8-14-10-9(4-3-6-21(10)17-8)15-11(22)13-5-7-23-12-16-18-19-20(12)2/h3-4,6H,5,7H2,1-2H3,(H2,13,15,22)
InChIKeyJMESZURKDSMUIR-UHFFFAOYSA-N
MW333.38 g/mol
LogP0.48
Rot. Bonds5

About 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 118783022) has the molecular formula C12H15N9OS and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID118783022
Molecular FormulaC12H15N9OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2c(NC(=O)NCCSc3nnnn3C)cccn2n1
InChIInChI=1S/C12H15N9OS/c1-8-14-10-9(4-3-6-21(10)17-8)15-11(22)13-5-7-23-12-16-18-19-20(12)2/h3-4,6H,5,7H2,1-2H3,(H2,13,15,22)
InChIKeyJMESZURKDSMUIR-UHFFFAOYSA-N
XLogP0.48
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea
CID 72899521
N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
CID 50972244
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 118764908
(2S)-2-(benzimidazol-1-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanamide
CID 95127190
N-(2-ethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetamide
CID 8594389
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62577280
1-propyl-3-(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 53190800
2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxo-1H-pyridine-4-carboxamide
CID 77098009
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62578977
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91771033

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 118783022) is 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is Cc1nc2c(NC(=O)NCCSc3nnnn3C)cccn2n1.
What is the InChIKey of 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is JMESZURKDSMUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N9OS/c1-8-14-10-9(4-3-6-21(10)17-8)15-11(22)13-5-7-23-12-16-18-19-20(12)2/h3-4,6H,5,7H2,1-2H3,(H2,13,15,22).
What are the key properties of 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 333.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 118783022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).