propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C7H12N4O2 — CID 61308460

IUPACpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-2-3-13-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyDNWXJOINPYDKDU-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.19
Rot. Bonds4

About propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308460) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308460
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Namepropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-2-3-13-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyDNWXJOINPYDKDU-UHFFFAOYSA-N
XLogP-0.19
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (5-amino-1H-tetrazol-1-yl)acetate
CID 280927
ethyl 2-{[(5-amino-1H-1,2,4-triazol-1-yl)carbothioyl]amino}acetate
CID 3818323
methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
CID 1276711
ethyl 2-{[(3-amino-1H-1,2,4-triazol-1-yl)carbothioyl]amino}acetate
CID 3774782
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
Ethyl 1H-1,2,4-triazole-1-acetate
CID 557521
1H-Tetrazole-1-acetic acid, ethyl ester
CID 14415264
methyl 2-(1H-1,2,4-triazol-1-yl)acetate
CID 1477655
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
2-(3-amino-1H-1,2,4-triazol-1-yl)acetic acid dihydrochloride
CID 121553634
2-Amino-2-(1,2,4-triazol-1-yl)acetic acid
CID 139597001

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308460) is propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is DNWXJOINPYDKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-3-13-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10).
What are the key properties of propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 184.20 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).