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

C6H11N5O — CID 62944644

IUPAC1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H11N5O/c1-4(2)9-6(12)10-5-7-3-8-11-5/h3-4H,1-2H3,(H3,7,8,9,10,11,12)
InChIKeySZZZVVPUIBCMAD-UHFFFAOYSA-N
MW169.19 g/mol
LogP0.33
Rot. Bonds2

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

1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 62944644) has the molecular formula C6H11N5O and a molecular weight of 169.19 g/mol. Its IUPAC name is 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID62944644
Molecular FormulaC6H11N5O
Molecular Weight169.19 g/mol
Exact Mass169.10
IUPAC Name1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCC(C)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C6H11N5O/c1-4(2)9-6(12)10-5-7-3-8-11-5/h3-4H,1-2H3,(H3,7,8,9,10,11,12)
InChIKeySZZZVVPUIBCMAD-UHFFFAOYSA-N
XLogP0.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea (CID 62944644) is 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea is CC(C)NC(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is SZZZVVPUIBCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O/c1-4(2)9-6(12)10-5-7-3-8-11-5/h3-4H,1-2H3,(H3,7,8,9,10,11,12).
What are the key properties of 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea?
1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 169.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 62944644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).