N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine

C14H21N5O — CID 82153914

IUPACN-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine
SMILESCCCOc1ccc(CCCNc2ncn[nH]2)cc1N
InChIInChI=1S/C14H21N5O/c1-2-8-20-13-6-5-11(9-12(13)15)4-3-7-16-14-17-10-18-19-14/h5-6,9-10H,2-4,7-8,15H2,1H3,(H2,16,17,18,19)
InChIKeyBGXJHNNFHXKSPG-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.22
Rot. Bonds8

About N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine

N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine (PubChem CID 82153914) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine
PubChem CID82153914
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC NameN-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine
SMILESCCCOc1ccc(CCCNc2ncn[nH]2)cc1N
InChIInChI=1S/C14H21N5O/c1-2-8-20-13-6-5-11(9-12(13)15)4-3-7-16-14-17-10-18-19-14/h5-6,9-10H,2-4,7-8,15H2,1H3,(H2,16,17,18,19)
InChIKeyBGXJHNNFHXKSPG-UHFFFAOYSA-N
XLogP2.22
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
CID 82153892
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
5-[2-(propan-2-ylamino)ethyl]-2-propoxyaniline
CID 82257616
5-[2-(ethylamino)ethyl]-2-propoxyaniline
CID 82257618
5-[3-(3-propan-2-yloxypropylamino)propyl]-2-propoxyaniline
CID 94759793
5-[2-(2-phenylethylamino)ethyl]-2-propoxyaniline
CID 82257627
5-[2-(3-butoxypropylamino)ethyl]-2-propoxyaniline
CID 95408697
5-[3-(4-ethylpiperazin-1-yl)propyl]-2-propoxyaniline
CID 82153563
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
CID 94760420
5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
CID 82153944
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine (CID 82153914) is N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine is CCCOc1ccc(CCCNc2ncn[nH]2)cc1N.
What is the InChIKey of N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is BGXJHNNFHXKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-2-8-20-13-6-5-11(9-12(13)15)4-3-7-16-14-17-10-18-19-14/h5-6,9-10H,2-4,7-8,15H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine?
N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 275.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 82153914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).