1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

C12H19N5O3S — CID 97085909

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESO=C(NCc1nnc2n1CCC2)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N5O3S/c18-12(13-6-9-3-5-21(19,20)8-9)14-7-11-16-15-10-2-1-4-17(10)11/h9H,1-8H2,(H2,13,14,18)/t9-/m1/s1
InChIKeyCOLPCLIMKNKOBG-SECBINFHSA-N
MW313.38 g/mol
LogP-0.54
Rot. Bonds4

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (PubChem CID 97085909) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
PubChem CID97085909
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
SMILESO=C(NCc1nnc2n1CCC2)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N5O3S/c18-12(13-6-9-3-5-21(19,20)8-9)14-7-11-16-15-10-2-1-4-17(10)11/h9H,1-8H2,(H2,13,14,18)/t9-/m1/s1
InChIKeyCOLPCLIMKNKOBG-SECBINFHSA-N
XLogP-0.54
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71894169
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94028932
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94176973
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 167810938
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 98775912
1-(cyclopropylmethyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111869152
1-[[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451556
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-(1-benzofuran-2-ylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 71941289
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666
1-piperidin-1-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohexane-1-carboxamide
CID 50977682
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 94199776

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea (CID 97085909) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is O=C(NCc1nnc2n1CCC2)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
The InChIKey is COLPCLIMKNKOBG-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N5O3S/c18-12(13-6-9-3-5-21(19,20)8-9)14-7-11-16-15-10-2-1-4-17(10)11/h9H,1-8H2,(H2,13,14,18)/t9-/m1/s1.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea has a molecular weight of 313.38 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea is sourced from PubChem (CID 97085909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).