1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea

C8H15N5O — CID 108888356

IUPAC1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCCC(CC)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H15N5O/c1-3-6(4-2)11-8(14)12-7-9-5-10-13-7/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyIUVUMBYYOVSZBN-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.11
Rot. Bonds4

About 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea

1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 108888356) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID108888356
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCCC(CC)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H15N5O/c1-3-6(4-2)11-8(14)12-7-9-5-10-13-7/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13,14)
InChIKeyIUVUMBYYOVSZBN-UHFFFAOYSA-N
XLogP1.11
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea (CID 108888356) is 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea is CCC(CC)NC(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is IUVUMBYYOVSZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-3-6(4-2)11-8(14)12-7-9-5-10-13-7/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12,13,14).
What are the key properties of 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea?
1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 197.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 108888356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).