1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C13H21N5O3S — CID 71894169

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCCC2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N5O3S/c19-13(15-10-5-7-22(20,21)9-10)14-8-12-17-16-11-4-2-1-3-6-18(11)12/h10H,1-9H2,(H2,14,15,19)
InChIKeyGCXRGRKIKMZZTH-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.01
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 71894169) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID71894169
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2n1CCCCC2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21N5O3S/c19-13(15-10-5-7-22(20,21)9-10)14-8-12-17-16-11-4-2-1-3-6-18(11)12/h10H,1-9H2,(H2,14,15,19)
InChIKeyGCXRGRKIKMZZTH-UHFFFAOYSA-N
XLogP-0.01
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914
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
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
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-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95299077
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-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030106
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030105

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 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) is 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is O=C(NCc1nnc2n1CCCCC2)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is GCXRGRKIKMZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c19-13(15-10-5-7-22(20,21)9-10)14-8-12-17-16-11-4-2-1-3-6-18(11)12/h10H,1-9H2,(H2,14,15,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 327.41 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 71894169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).