1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

C11H15N7OS — CID 6852101

IUPAC1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCn1cnnc1SCCCNC(=O)Nc1ncccn1
InChIInChI=1S/C11H15N7OS/c1-18-8-15-17-11(18)20-7-3-6-14-10(19)16-9-12-4-2-5-13-9/h2,4-5,8H,3,6-7H2,1H3,(H2,12,13,14,16,19)
InChIKeyJHCFCNMZHCYPDG-UHFFFAOYSA-N
MW293.36 g/mol
LogP0.91
Rot. Bonds6

About 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (PubChem CID 6852101) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
PubChem CID6852101
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCn1cnnc1SCCCNC(=O)Nc1ncccn1
InChIInChI=1S/C11H15N7OS/c1-18-8-15-17-11(18)20-7-3-6-14-10(19)16-9-12-4-2-5-13-9/h2,4-5,8H,3,6-7H2,1H3,(H2,12,13,14,16,19)
InChIKeyJHCFCNMZHCYPDG-UHFFFAOYSA-N
XLogP0.91
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145071
2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
2-[(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145073
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
2-(2-pyrimidinylsulfanyl)-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 660581
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-(pyrimidin-2-ylthio)acetamide
CID 2928978
N-(ethylcarbamoyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 17411298
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(pyrimidin-2-ylsulfanyl)acetamide
CID 709550
Cambridge id 7126499
CID 1075880
2-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145070
2-((4-methyl-5-((pyrimidin-2-ylthio)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 2145074
1-(3-((5-Methyl-1,3,4-thiadiazol-2-yl)thio)propyl)-3-(pyrimidin-2-yl)urea
CID 7423830

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (CID 6852101) is 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is Cn1cnnc1SCCCNC(=O)Nc1ncccn1.
What is the InChIKey of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The InChIKey is JHCFCNMZHCYPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7OS/c1-18-8-15-17-11(18)20-7-3-6-14-10(19)16-9-12-4-2-5-13-9/h2,4-5,8H,3,6-7H2,1H3,(H2,12,13,14,16,19).
What are the key properties of 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea has a molecular weight of 293.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 6852101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).