1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

C7H13N5O — CID 79153968

IUPAC1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCN(C)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H13N5O/c1-12(2)7(13)8-4-3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,8,13)(H,9,10,11)
InChIKeyAUQKPRCPCSXFCW-UHFFFAOYSA-N
MW183.22 g/mol
LogP-0.38
Rot. Bonds3

About 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 79153968) has the molecular formula C7H13N5O and a molecular weight of 183.22 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID79153968
Molecular FormulaC7H13N5O
Molecular Weight183.22 g/mol
Exact Mass183.11
IUPAC Name1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCN(C)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H13N5O/c1-12(2)7(13)8-4-3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,8,13)(H,9,10,11)
InChIKeyAUQKPRCPCSXFCW-UHFFFAOYSA-N
XLogP-0.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-1-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 131960676
2-[propyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 64530196
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
2-[methyl(pyrimidin-2-yl)amino]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530410
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 64547195
(2S)-2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 79023094
2-methoxy-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725332
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
2-amino-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]acetamide
CID 64532139
2-[carboxymethyl-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]amino]acetic acid
CID 64530785

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 79153968) is 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is CN(C)C(=O)NCCc1ncn[nH]1.
What is the InChIKey of 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is AUQKPRCPCSXFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c1-12(2)7(13)8-4-3-6-9-5-10-11-6/h5H,3-4H2,1-2H3,(H,8,13)(H,9,10,11).
What are the key properties of 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 183.22 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 79153968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).