1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea

C8H15N5O — CID 23548351

IUPAC1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCC(C)NC(=O)NCCn1cncn1
InChIInChI=1S/C8H15N5O/c1-7(2)12-8(14)10-3-4-13-6-9-5-11-13/h5-7H,3-4H2,1-2H3,(H2,10,12,14)
InChIKeyKMNRQEMSCRGQDO-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.01
Rot. Bonds4

About 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea

1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 23548351) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
PubChem CID23548351
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea
SMILESCC(C)NC(=O)NCCn1cncn1
InChIInChI=1S/C8H15N5O/c1-7(2)12-8(14)10-3-4-13-6-9-5-11-13/h5-7H,3-4H2,1-2H3,(H2,10,12,14)
InChIKeyKMNRQEMSCRGQDO-UHFFFAOYSA-N
XLogP-0.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Isopropyl-1H-1,2,4-triazole-1-carboxamide
CID 44306070
1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 6484104
3-(1H-1,2,4-triazol-1-yl)butan-2-amine
CID 50987516
N-propan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 42947749
N-butan-2-yl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]acetamide
CID 47839833
N-isopropyl-2-{[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}acetamide
CID 56714239
3-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84591845
(3R)-3-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606935
(3S)-3-methyl-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97606936
(3S)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 99850747
(3R)-3-methyl-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 129378823
1-(1-Propyltetrazol-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 45219684

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea (CID 23548351) is 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea is CC(C)NC(=O)NCCn1cncn1.
What is the InChIKey of 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is KMNRQEMSCRGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-7(2)12-8(14)10-3-4-13-6-9-5-11-13/h5-7H,3-4H2,1-2H3,(H2,10,12,14).
What are the key properties of 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea?
1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 197.24 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[2-(1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 23548351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).