1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide

C8H13IN4O — CID 153197361

IUPAC1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCC[C@@H](C(C)I)n1cnc(C(N)=O)n1
InChIInChI=1S/C8H13IN4O/c1-3-6(5(2)9)13-4-11-8(12-13)7(10)14/h4-6H,3H2,1-2H3,(H2,10,14)/t5?,6-/m0/s1
InChIKeyWJFQQENAUBAKRU-GDVGLLTNSA-N
MW308.12 g/mol
LogP1.15
Rot. Bonds4

About 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 153197361) has the molecular formula C8H13IN4O and a molecular weight of 308.12 g/mol. Its IUPAC name is 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID153197361
Molecular FormulaC8H13IN4O
Molecular Weight308.12 g/mol
Exact Mass308.01
IUPAC Name1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCC[C@@H](C(C)I)n1cnc(C(N)=O)n1
InChIInChI=1S/C8H13IN4O/c1-3-6(5(2)9)13-4-11-8(12-13)7(10)14/h4-6H,3H2,1-2H3,(H2,10,14)/t5?,6-/m0/s1
InChIKeyWJFQQENAUBAKRU-GDVGLLTNSA-N
XLogP1.15
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide (CID 153197361) is 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide is CC[C@@H](C(C)I)n1cnc(C(N)=O)n1.
What is the InChIKey of 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WJFQQENAUBAKRU-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13IN4O/c1-3-6(5(2)9)13-4-11-8(12-13)7(10)14/h4-6H,3H2,1-2H3,(H2,10,14)/t5?,6-/m0/s1.
What are the key properties of 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 308.12 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-iodopentan-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153197361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).