5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine

C10H11ClN6 — CID 10824613

IUPAC5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(Cl)nc2c1nnn2CC=C
InChIInChI=1S/C10H11ClN6/c1-3-5-12-8-7-9(14-10(11)13-8)17(6-4-2)16-15-7/h3-4H,1-2,5-6H2,(H,12,13,14)
InChIKeyYLGNUTKJIGMHER-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.66
Rot. Bonds5

About 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine

5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10824613) has the molecular formula C10H11ClN6 and a molecular weight of 250.69 g/mol. Its IUPAC name is 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10824613
Molecular FormulaC10H11ClN6
Molecular Weight250.69 g/mol
Exact Mass250.07
IUPAC Name5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCNc1nc(Cl)nc2c1nnn2CC=C
InChIInChI=1S/C10H11ClN6/c1-3-5-12-8-7-9(14-10(11)13-8)17(6-4-2)16-15-7/h3-4H,1-2,5-6H2,(H,12,13,14)
InChIKeyYLGNUTKJIGMHER-UHFFFAOYSA-N
XLogP1.66
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
CID 10490871
5-(4,4-diethoxypiperidin-1-yl)-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine
CID 10572295
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3231161
5-chloro-N-prop-2-enyl-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-amine
CID 23736669
2-amino-4-[[(2S,3R,4R,5R)-5-[2-chloro-6-(prop-2-enylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 87771428
6-chloro-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 54353580
3-chloro-N-prop-2-enylquinoxalin-2-amine
CID 10775263
5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 126468647
3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine
CID 535108
6-chloro-4-N,5-N,5-N-tris(prop-2-enyl)pyrimidine-4,5-diamine
CID 87329948
6-chloro-2-N,2-N-dimethyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3132066

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine (CID 10824613) is 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine is C=CCNc1nc(Cl)nc2c1nnn2CC=C.
What is the InChIKey of 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YLGNUTKJIGMHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6/c1-3-5-12-8-7-9(14-10(11)13-8)17(6-4-2)16-15-7/h3-4H,1-2,5-6H2,(H,12,13,14).
What are the key properties of 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine?
5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 250.69 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,3-bis(prop-2-enyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10824613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).