3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C11H20N6O2S — CID 63313172

IUPAC3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H20N6O2S/c1-7(2)17-8(6-12)15-16-11(17)20-5-4-9(18)14-10(19)13-3/h7H,4-6,12H2,1-3H3,(H2,13,14,18,19)
InChIKeyFFXIDYYVSVZDQQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP0.26
Rot. Bonds6

About 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 63313172) has the molecular formula C11H20N6O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID63313172
Molecular FormulaC11H20N6O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H20N6O2S/c1-7(2)17-8(6-12)15-16-11(17)20-5-4-9(18)14-10(19)13-3/h7H,4-6,12H2,1-3H3,(H2,13,14,18,19)
InChIKeyFFXIDYYVSVZDQQ-UHFFFAOYSA-N
XLogP0.26
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 1451308
CID 1451308
CID 2988768
CID 2988768
CID 6469650
CID 6469650
CID 655295
CID 655295
CID 2603835
CID 2603835
CID 9551992
CID 9551992
CID 1451150
CID 1451150
CID 1451306
CID 1451306
CID 2823538
CID 2823538
CID 6464282
CID 6464282
CID 6466218
CID 6466218
CID 6467666
CID 6467666

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 63313172) is 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1nnc(CN)n1C(C)C.
What is the InChIKey of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is FFXIDYYVSVZDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2S/c1-7(2)17-8(6-12)15-16-11(17)20-5-4-9(18)14-10(19)13-3/h7H,4-6,12H2,1-3H3,(H2,13,14,18,19).
What are the key properties of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 300.39 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 63313172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).