methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate

C16H21N5O3 — CID 125175288

IUPACmethyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
SMILESCCCn1ncnc1[C@@H](C)NC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H21N5O3/c1-4-9-21-14(17-10-18-21)11(2)19-16(23)20-13-7-5-12(6-8-13)15(22)24-3/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,23)/t11-/m1/s1
InChIKeyHNTYROAHAKUIDO-LLVKDONJSA-N
MW331.38 g/mol
LogP2.36
Rot. Bonds6

About methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate

methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate (PubChem CID 125175288) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
PubChem CID125175288
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
SMILESCCCn1ncnc1[C@@H](C)NC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H21N5O3/c1-4-9-21-14(17-10-18-21)11(2)19-16(23)20-13-7-5-12(6-8-13)15(22)24-3/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,23)/t11-/m1/s1
InChIKeyHNTYROAHAKUIDO-LLVKDONJSA-N
XLogP2.36
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]urea
CID 97276719
1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-methoxyethyl)-2-methylindol-5-yl]urea
CID 126436507
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
1-propan-2-yl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 119065761
1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72873863
4-chloro-1-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-5-carboxamide
CID 122563851
N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 125439874
6-oxo-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1H-pyridine-2-carboxamide
CID 124907211
2-methyl-2-morpholin-4-yl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 122570314
2-(4-methylpyrazol-1-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 122567315
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate (CID 125175288) is methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate is CCCn1ncnc1[C@@H](C)NC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?
The InChIKey is HNTYROAHAKUIDO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-9-21-14(17-10-18-21)11(2)19-16(23)20-13-7-5-12(6-8-13)15(22)24-3/h5-8,10-11H,4,9H2,1-3H3,(H2,19,20,23)/t11-/m1/s1.
What are the key properties of methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate?
methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate has a molecular weight of 331.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate is sourced from PubChem (CID 125175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).