1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea

C11H15N7O3S2 — CID 155969067

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCS(=O)(=O)Cc1n[nH]c(CNC(=O)Nc2nnc(C3CC3)s2)n1
InChIInChI=1S/C11H15N7O3S2/c1-23(20,21)5-8-13-7(15-16-8)4-12-10(19)14-11-18-17-9(22-11)6-2-3-6/h6H,2-5H2,1H3,(H,13,15,16)(H2,12,14,18,19)
InChIKeyKOOHAIFSUUDGIU-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.40
Rot. Bonds6

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (PubChem CID 155969067) has the molecular formula C11H15N7O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
PubChem CID155969067
Molecular FormulaC11H15N7O3S2
Molecular Weight357.42 g/mol
Exact Mass357.07
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea
SMILESCS(=O)(=O)Cc1n[nH]c(CNC(=O)Nc2nnc(C3CC3)s2)n1
InChIInChI=1S/C11H15N7O3S2/c1-23(20,21)5-8-13-7(15-16-8)4-12-10(19)14-11-18-17-9(22-11)6-2-3-6/h6H,2-5H2,1H3,(H,13,15,16)(H2,12,14,18,19)
InChIKeyKOOHAIFSUUDGIU-UHFFFAOYSA-N
XLogP0.40
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 51946372
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CID 52593631
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CID 51106246
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 35280994
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 24647572
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 42936586
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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea (CID 155969067) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is CS(=O)(=O)Cc1n[nH]c(CNC(=O)Nc2nnc(C3CC3)s2)n1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
The InChIKey is KOOHAIFSUUDGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O3S2/c1-23(20,21)5-8-13-7(15-16-8)4-12-10(19)14-11-18-17-9(22-11)6-2-3-6/h6H,2-5H2,1H3,(H,13,15,16)(H2,12,14,18,19).
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea has a molecular weight of 357.42 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[[3-(methylsulfonylmethyl)-1H-1,2,4-triazol-5-yl]methyl]urea is sourced from PubChem (CID 155969067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).