N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine

C9H11N7 — CID 102352063

IUPACN,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1cn[nH]n1)Cc1cn[nH]n1
InChIInChI=1S/C9H11N7/c1-2-3-16(6-8-4-10-14-12-8)7-9-5-11-15-13-9/h1,4-5H,3,6-7H2,(H,10,12,14)(H,11,13,15)
InChIKeyYNMYONSBULEOTM-UHFFFAOYSA-N
MW217.24 g/mol
LogP-0.44
Rot. Bonds5

About N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine

N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine (PubChem CID 102352063) has the molecular formula C9H11N7 and a molecular weight of 217.24 g/mol. Its IUPAC name is N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine
PubChem CID102352063
Molecular FormulaC9H11N7
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC NameN,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(Cc1cn[nH]n1)Cc1cn[nH]n1
InChIInChI=1S/C9H11N7/c1-2-3-16(6-8-4-10-14-12-8)7-9-5-11-15-13-9/h1,4-5H,3,6-7H2,(H,10,12,14)(H,11,13,15)
InChIKeyYNMYONSBULEOTM-UHFFFAOYSA-N
XLogP-0.44
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2H-triazol-4-yl)methanamine
CID 54206485
Tris(triazolylmethyl)amine
CID 66747547
11-(2-Azidoethyl)-3-prop-2-ynyl-3,6,7,8,11,14,15,16-octazatricyclo[12.2.1.15,8]octadeca-1(17),5(18),6,15-tetraene
CID 102395318
12-(2-Azidoethyl)-3-prop-2-ynyl-3,7,8,9,12,15,16,17-octazatricyclo[13.2.1.05,9]octadeca-1(18),5,7,16-tetraene
CID 102395319
4-[(3,3,4,4-tetrafluoropyrrolidin-1-yl)methyl]-2H-triazole
CID 154760409
3-methyl-1-(2H-triazol-4-ylmethyl)pyrrolidin-3-amine
CID 155978110
N-butyl-N-(2H-triazol-4-ylmethyl)butan-1-amine
CID 53639549
1-methyl-4-(2H-triazol-4-ylmethyl)piperazine
CID 53849106
N-methyl-N-(2H-triazol-4-ylmethyl)ethanamine
CID 59155059
4-(pyrrolidin-1-ylmethyl)-2H-triazole
CID 66848842
N-prop-2-enyl-N-(2H-triazol-4-ylmethyl)prop-2-en-1-amine
CID 67675099
(Z)-1-N-(methylideneamino)-3-N,3-N-bis(2H-triazol-4-ylmethyl)prop-1-ene-1,2,3-triamine
CID 68359929

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine?
The IUPAC name of N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine (CID 102352063) is N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine?
The canonical SMILES for N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine is C#CCN(Cc1cn[nH]n1)Cc1cn[nH]n1.
What is the InChIKey of N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine?
The InChIKey is YNMYONSBULEOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7/c1-2-3-16(6-8-4-10-14-12-8)7-9-5-11-15-13-9/h1,4-5H,3,6-7H2,(H,10,12,14)(H,11,13,15).
What are the key properties of N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine?
N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine has a molecular weight of 217.24 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2H-triazol-4-ylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 102352063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).