1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea

C14H26N6O — CID 56705977

IUPAC1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea
SMILESCCNC(=O)NC(CC(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C14H26N6O/c1-4-16-14(21)17-11(9-10(2)3)13-19-18-12-5-6-15-7-8-20(12)13/h10-11,15H,4-9H2,1-3H3,(H2,16,17,21)
InChIKeyGMNKFXUGPITPKJ-UHFFFAOYSA-N
MW294.40 g/mol
LogP0.83
Rot. Bonds5

About 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea

1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea (PubChem CID 56705977) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea
PubChem CID56705977
Molecular FormulaC14H26N6O
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea
SMILESCCNC(=O)NC(CC(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C14H26N6O/c1-4-16-14(21)17-11(9-10(2)3)13-19-18-12-5-6-15-7-8-20(12)13/h10-11,15H,4-9H2,1-3H3,(H2,16,17,21)
InChIKeyGMNKFXUGPITPKJ-UHFFFAOYSA-N
XLogP0.83
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea?
The IUPAC name of 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea (CID 56705977) is 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea?
The canonical SMILES for 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea is CCNC(=O)NC(CC(C)C)c1nnc2n1CCNCC2.
What is the InChIKey of 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea?
The InChIKey is GMNKFXUGPITPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-4-16-14(21)17-11(9-10(2)3)13-19-18-12-5-6-15-7-8-20(12)13/h10-11,15H,4-9H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea?
1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea has a molecular weight of 294.40 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]urea is sourced from PubChem (CID 56705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).