2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one

C10H16N4O — CID 129496041

IUPAC2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n([C@H]2CCNC2)cnn1CC1CC1
InChIInChI=1S/C10H16N4O/c15-10-13(9-3-4-11-5-9)7-12-14(10)6-8-1-2-8/h7-9,11H,1-6H2/t9-/m0/s1
InChIKeyROUUIXWGFZAAGA-VIFPVBQESA-N
MW208.26 g/mol
LogP-0.01
Rot. Bonds3

About 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 129496041) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one
PubChem CID129496041
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n([C@H]2CCNC2)cnn1CC1CC1
InChIInChI=1S/C10H16N4O/c15-10-13(9-3-4-11-5-9)7-12-14(10)6-8-1-2-8/h7-9,11H,1-6H2/t9-/m0/s1
InChIKeyROUUIXWGFZAAGA-VIFPVBQESA-N
XLogP-0.01
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one (CID 129496041) is 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one is O=c1n([C@H]2CCNC2)cnn1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is ROUUIXWGFZAAGA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N4O/c15-10-13(9-3-4-11-5-9)7-12-14(10)6-8-1-2-8/h7-9,11H,1-6H2/t9-/m0/s1.
What are the key properties of 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 208.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129496041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).