tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate

C17H25N5O2 — CID 113269167

IUPACtert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)20-9-5-8-19-15-7-4-6-14(10-15)11-22-13-18-12-21-22/h4,6-7,10,12-13,19H,5,8-9,11H2,1-3H3,(H,20,23)
InChIKeyICHXNZGZBXFGJQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.65
Rot. Bonds7

About tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate

tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate (PubChem CID 113269167) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
PubChem CID113269167
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)20-9-5-8-19-15-7-4-6-14(10-15)11-22-13-18-12-21-22/h4,6-7,10,12-13,19H,5,8-9,11H2,1-3H3,(H,20,23)
InChIKeyICHXNZGZBXFGJQ-UHFFFAOYSA-N
XLogP2.65
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103817970
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate (CID 113269167) is tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1cccc(Cn2cncn2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate?
The InChIKey is ICHXNZGZBXFGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)20-9-5-8-19-15-7-4-6-14(10-15)11-22-13-18-12-21-22/h4,6-7,10,12-13,19H,5,8-9,11H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate?
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate is sourced from PubChem (CID 113269167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).